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>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

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

>  <Form> (1)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

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

>  <Synonyms> (2)
AL39324,RG3635

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

>  <Form> (2)
free base

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

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

$$$$
ABT-888(Veliparib).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

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

>  <Synonyms> (3)
NSC 737664

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

>  <Form> (3)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

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

>  <Synonyms> (4)
AG 013736

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

>  <Form> (4)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A

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

>  <Form> (5)
free base

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

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

$$$$
azd6244.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
Selumetinib (AZD6244)

>  <Synonyms> (6)
ARRY-142886

>  <Target> (6)
Apoptosis related,MEK

>  <Form> (6)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

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

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

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

>  <Form> (7)
free base

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

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

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

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

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

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

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

>  <Form> (8)
Free Base

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

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

>  <Cat> (9)
S1014

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

>  <Synonyms> (9)
SKI-606

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

>  <Form> (9)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Cat> (10)
S1017

>  <Name> (10)
Cediranib (AZD2171)

>  <Synonyms> (10)
NSC-732208

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

>  <Form> (10)
free base

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

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

$$$$
CI1040.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
478.6595364

>  <Cat> (11)
S1020

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

>  <Synonyms> (11)
N/A

>  <Target> (11)
Apoptosis related,MEK

>  <Form> (11)
free base

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

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

$$$$
Dasatinib.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
488.00554

>  <Cat> (12)
S1021

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

>  <Synonyms> (12)
BMS-354825

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

>  <Form> (12)
free base

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

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

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

>  <Formula> (13)
C53H84NO14P

>  <MolWeight> (13)
990.206121

>  <Cat> (13)
S1022

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

>  <Synonyms> (13)
AP23573

>  <Target> (13)
FKBP,mTOR

>  <Form> (13)
free base

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

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

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H21FN6O

>  <MolWeight> (14)
392.4294432

>  <Cat> (14)
S1018

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

>  <Synonyms> (14)
CHIR-258

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

>  <Form> (14)
Citrate

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H24ClFN4O3

>  <MolWeight> (15)
446.9023632

>  <Cat> (15)
S1025

>  <Name> (15)
Gefitinib (ZD1839)

>  <Synonyms> (15)
Iressa,ZD1839

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

>  <Form> (15)
free base

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

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C30H35N7O4S

>  <MolWeight> (16)
589.7084

>  <Cat> (16)
S1026

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

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

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

>  <Form> (16)
Mesylate

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

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C43H42ClFN4O10S3

>  <MolWeight> (17)
925.4607832

>  <Cat> (17)
S1028

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

>  <Synonyms> (17)
GW-572016

>  <Target> (17)
EGFR,HER2

>  <Form> (17)
Ditosylat

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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

>  <Formula> (18)
C13H13N3O3

>  <MolWeight> (18)
259.26062

>  <Cat> (18)
S1029

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

>  <Synonyms> (18)
CC-5013

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

>  <Form> (18)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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

>  <Formula> (19)
C21H23N3O2

>  <MolWeight> (19)
349.42622

>  <Cat> (19)
S1030

>  <Name> (19)
Panobinostat (LBH589)

>  <Synonyms> (19)
NVP-LBH589

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

>  <Form> (19)
Free Base

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

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

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/04092413262D

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

>  <Formula> (20)
C22H29N5O9P2

>  <MolWeight> (20)
569.441282

>  <Cat> (20)
S1032

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

>  <Synonyms> (20)
N/A

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

>  <Form> (20)
Diphosphate

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H22F3N7O

>  <MolWeight> (21)
529.5157896

>  <Cat> (21)
S1033

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

>  <Synonyms> (21)
AMN-107

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

>  <Form> (21)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6826    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
473.97896

>  <Cat> (22)
S1035

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

>  <Synonyms> (22)
GW786034 HCl

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

>  <Form> (22)
Hydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Cat> (23)
S1036

>  <Name> (23)
Mirdametinib (PD0325901)

>  <Synonyms> (23)
N/A

>  <Target> (23)
MEK

>  <Form> (23)
free base

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

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

$$$$
AR-42.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C18H20N2O3

>  <MolWeight> (24)
312.363

>  <Cat> (24)
S2244

>  <Name> (24)
AR-42

>  <Synonyms> (24)
HDAC-42

>  <Target> (24)
HDAC

>  <Form> (24)
free base

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

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

$$$$
1.cdx
csChFnd80/04092413262D

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 10  2  1  0  0  0  0
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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Cat> (25)
S1038

>  <Name> (25)
PI-103

>  <Synonyms> (25)
N/A

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

>  <Form> (25)
free base

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

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

$$$$
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csChFnd80/04092413262D

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 17 24  1  0  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Cat> (26)
S1039

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

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

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

>  <Form> (26)
free base

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

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

$$$$

csChFnd80/04092413262D

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Cat> (27)
S1040

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

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

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

>  <Form> (27)
Tosylate

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C15H13N3S

>  <MolWeight> (28)
267.34882

>  <Cat> (28)
S1041

>  <Name> (28)
STF-62247

>  <Synonyms> (28)
N/A

>  <Target> (28)
Autophagy

>  <Form> (28)
free base

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

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

$$$$

csChFnd80/04092413262D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
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 30 31  1  0  0  0  0
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 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (29)
30

>  <Formula> (29)
C26H33FN4O7

>  <MolWeight> (29)
532.5612232

>  <Cat> (29)
S1042

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

>  <Synonyms> (29)
N/A

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

>  <Form> (29)
Malate

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

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

$$$$
vorinostat.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (30)
31

>  <Formula> (30)
C14H20N2O3

>  <MolWeight> (30)
264.3202

>  <Cat> (30)
S1047

>  <Name> (30)
Vorinostat (SAHA)

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

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

>  <Form> (30)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (31)
32

>  <Formula> (31)
C23H28N8OS

>  <MolWeight> (31)
464.58642

>  <Cat> (31)
S1048

>  <Name> (31)
Tozasertib

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

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

>  <Form> (31)
free base

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

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

$$$$
Y-27632 2HCL.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (32)
33

>  <Formula> (32)
C14H23Cl2N3O

>  <MolWeight> (32)
320.25792

>  <Cat> (32)
S1049

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

>  <Synonyms> (32)
N/A

>  <Target> (32)
Autophagy,ROCK

>  <Form> (32)
Dihydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (33)
34

>  <Formula> (33)
C19H20N4O2S2

>  <MolWeight> (33)
400.5177

>  <Cat> (33)
S1052

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

>  <Synonyms> (33)
N/A

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

>  <Form> (33)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (34)
35

>  <Formula> (34)
C21H20N4O3

>  <MolWeight> (34)
376.4085

>  <Cat> (34)
S1053

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

>  <Synonyms> (34)
SNDX-275

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

>  <Form> (34)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (35)
36

>  <Formula> (35)
C32H29N5O2

>  <MolWeight> (35)
515.60496

>  <Cat> (35)
S1055

>  <Name> (35)
Enzastaurin (LY317615)

>  <Synonyms> (35)
N/A

>  <Target> (35)
PKC

>  <Form> (35)
free base

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

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

$$$$
1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (36)
37

>  <Formula> (36)
C21H23N3O4S

>  <MolWeight> (36)
413.49002

>  <Cat> (36)
S1057

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

>  <Synonyms> (36)
N/A

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

>  <Form> (36)
Mesylate

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

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

$$$$
AZD2281.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
38

>  <Formula> (37)
C24H23FN4O3

>  <MolWeight> (37)
434.4628232

>  <Cat> (37)
S1060

>  <Name> (37)
Olaparib (AZD2281)

>  <Synonyms> (37)
Ku-0059436

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

>  <Form> (37)
free base

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

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

$$$$
nutlin-3.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (38)
39

>  <Formula> (38)
C30H30Cl2N4O4

>  <MolWeight> (38)
581.4896

>  <Cat> (38)
S1061

>  <Name> (38)
Nutlin-3

>  <Synonyms> (38)
N/A

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

>  <Form> (38)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (39)
40

>  <Formula> (39)
C28H30N6OS

>  <MolWeight> (39)
498.6424

>  <Cat> (39)
S1064

>  <Name> (39)
Masitinib (AB1010)

>  <Synonyms> (39)
N/A

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

>  <Form> (39)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (40)
41

>  <Formula> (40)
C23H27N7O3S2

>  <MolWeight> (40)
513.63558

>  <Cat> (40)
S1065

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

>  <Synonyms> (40)
RG7321

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

>  <Form> (40)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (41)
42

>  <Formula> (41)
C22H16N4O3

>  <MolWeight> (41)
384.38744

>  <Cat> (41)
S1067

>  <Name> (41)
SB431542

>  <Synonyms> (41)
N/A

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

>  <Form> (41)
free base

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

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

$$$$
NVP-AUY922 .cdx
csChFnd80/04092413262D

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 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (42)
43

>  <Formula> (42)
C26H31N3O5

>  <MolWeight> (42)
465.54144

>  <Cat> (42)
S1069

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

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

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

>  <Form> (42)
free base

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

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

$$$$
1.cdx
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (43)
44

>  <Formula> (43)
C19H21F2N7O2

>  <MolWeight> (43)
417.4125464

>  <Cat> (43)
S1072

>  <Name> (43)
ZSTK474

>  <Synonyms> (43)
N/A

>  <Target> (43)
PI3K

>  <Form> (43)
free base

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

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

$$$$
1.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (44)
45

>  <Formula> (44)
C19H12Cl2N2O2

>  <MolWeight> (44)
371.21678

>  <Cat> (44)
S1075

>  <Name> (44)
SB216763

>  <Synonyms> (44)
N/A

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

>  <Form> (44)
free base

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

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

$$$$
SB203580.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (45)
46

>  <Formula> (45)
C21H16FN3OS

>  <MolWeight> (45)
377.4346432

>  <Cat> (45)
S1076

>  <Name> (45)
Adezmapimod (SB203580)

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

>  <Target> (45)
Mitophagy,p38 MAPK

>  <Form> (45)
Free Base

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

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

$$$$
1.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (46)
47

>  <Formula> (46)
C20H14FN3O

>  <MolWeight> (46)
331.3430632

>  <Cat> (46)
S1077

>  <Name> (46)
SB202190 (FHPI)

>  <Synonyms> (46)
N/A

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

>  <Form> (46)
free base

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

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

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (47)
48

>  <Formula> (47)
C25H23Cl2N5O

>  <MolWeight> (47)
480.38902

>  <Cat> (47)
S1078

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

>  <Synonyms> (47)
N/A

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

>  <Form> (47)
Dihydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (48)
49

>  <Formula> (48)
C28H30ClN5O4S

>  <MolWeight> (48)
568.0869

>  <Cat> (48)
S1080

>  <Name> (48)
SU11274

>  <Synonyms> (48)
PKI-SU11274

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

>  <Form> (48)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (49)
50

>  <Formula> (49)
C19H14Cl2N2O3S

>  <MolWeight> (49)
421.29706

>  <Cat> (49)
S1082

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

>  <Synonyms> (49)
GDC-0449

>  <Target> (49)
Hedgehog/Smoothened

>  <Form> (49)
free base

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

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

$$$$
Brivanib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (50)
51

>  <Formula> (50)
C19H19FN4O3

>  <MolWeight> (50)
370.3775632

>  <Cat> (50)
S1084

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

>  <Synonyms> (50)
N/A

>  <Target> (50)
FGFR,VEGFR

>  <Form> (50)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (51)
52

>  <Formula> (51)
C15H14N2O4S

>  <MolWeight> (51)
318.34766

>  <Cat> (51)
S1085

>  <Name> (51)
Belinostat (PXD101)

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

>  <Target> (51)
Autophagy,HDAC

>  <Form> (51)
free base

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

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

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

>  <Formula> (52)
C7H5IN2O3

>  <MolWeight> (52)
292.03067

>  <Cat> (52)
S1087

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

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

>  <Target> (52)
PARP

>  <Form> (52)
free base

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

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

$$$$
NVP-ADW742.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (53)
54

>  <Formula> (53)
C28H31N5O

>  <MolWeight> (53)
453.57864

>  <Cat> (53)
S1088

>  <Name> (53)
NVP-ADW742

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

>  <Target> (53)
IGF-1R

>  <Form> (53)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (54)
55

>  <Formula> (54)
C21H23N3O5

>  <MolWeight> (54)
397.42442

>  <Cat> (54)
S1090

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

>  <Synonyms> (54)
CRA-024781

>  <Target> (54)
HDAC

>  <Form> (54)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (55)
56

>  <Formula> (55)
C21H17NO3S2

>  <MolWeight> (55)
395.49458

>  <Cat> (55)
S1092

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

>  <Synonyms> (55)
N/A

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

>  <Form> (55)
free base

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

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

$$$$
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>  <Mol_ID> (56)
57

>  <Formula> (56)
C44H47F2N9O5S

>  <MolWeight> (56)
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>  <Cat> (56)
S1093

>  <Name> (56)
GSK1904529A

>  <Synonyms> (56)
GSK 4529

>  <Target> (56)
IGF-1R

>  <Form> (56)
free base

>  <CAS> (56)
1089283-49-7

>  <URL> (56)
http://selleckchem.com/products/GSK1904529A.html

$$$$
untitled.cdx
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>  <Mol_ID> (57)
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>  <Formula> (57)
C19H16N8O

>  <MolWeight> (57)
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>  <Cat> (57)
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>  <Name> (57)
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>  <Synonyms> (57)
N/A

>  <Target> (57)
c-Met

>  <Form> (57)
free base

>  <CAS> (57)
956905-27-4

>  <URL> (57)
http://selleckchem.com/products/PF-04217903.html

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

>  <Formula> (58)
C22H25N3O3

>  <MolWeight> (58)
379.4522

>  <Cat> (58)
S1095

>  <Name> (58)
Dacinostat (LAQ824)

>  <Synonyms> (58)
NVP-LAQ824

>  <Target> (58)
HDAC,p21

>  <Form> (58)
free base

>  <CAS> (58)
404951-53-7

>  <URL> (58)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (59)
60

>  <Formula> (59)
C19H21FN3O5P

>  <MolWeight> (59)
421.3593042

>  <Cat> (59)
S1098

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

>  <Synonyms> (59)
PF-01367338

>  <Target> (59)
PARP

>  <Form> (59)
Phosphate

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

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

$$$$
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csChFnd80/04092413262D

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>  <Mol_ID> (60)
61

>  <Formula> (60)
C25H15ClF2N4O2

>  <MolWeight> (60)
476.8620064

>  <Cat> (60)
S1100

>  <Name> (60)
MLN8054

>  <Synonyms> (60)
N/A

>  <Target> (60)
Aurora Kinase

>  <Form> (60)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (61)
62

>  <Formula> (61)
C20H17Cl3N4

>  <MolWeight> (61)
419.73478

>  <Cat> (61)
S1101

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

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

>  <Target> (61)
VEGFR

>  <Form> (61)
Dihydrochloride

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

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

$$$$
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>  <Mol_ID> (62)
63

>  <Formula> (62)
C29H31N5O4

>  <MolWeight> (62)
513.58754

>  <Cat> (62)
S1103

>  <Name> (62)
ZM 447439

>  <Synonyms> (62)
N/A

>  <Target> (62)
Aurora Kinase

>  <Form> (62)
free base

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

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

$$$$
GDC-0879.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (63)
65

>  <Formula> (63)
C19H18N4O2

>  <MolWeight> (63)
334.37182

>  <Cat> (63)
S1104

>  <Name> (63)
GDC-0879

>  <Synonyms> (63)
AR-00341677

>  <Target> (63)
Raf

>  <Form> (63)
free base

>  <CAS> (63)
905281-76-7

>  <URL> (63)
http://selleckchem.com/products/GDC-0879.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (64)
66

>  <Formula> (64)
C19H17NO3

>  <MolWeight> (64)
307.34318

>  <Cat> (64)
S1105

>  <Name> (64)
LY294002

>  <Synonyms> (64)
SF 1101, NSC 697286

>  <Target> (64)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (64)
free base

>  <CAS> (64)
154447-36-6

>  <URL> (64)
http://selleckchem.com/products/LY294002.html

$$$$
OSU 03012.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (65)
67

>  <Formula> (65)
C26H19F3N4O

>  <MolWeight> (65)
460.4504696

>  <Cat> (65)
S1106

>  <Name> (65)
OSU-03012 (AR-12)

>  <Synonyms> (65)
N/A

>  <Target> (65)
PDPK1

>  <Form> (65)
free base

>  <CAS> (65)
742112-33-0

>  <URL> (65)
http://selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (66)
68

>  <Formula> (66)
C20H22N6OS2

>  <MolWeight> (66)
426.55828

>  <Cat> (66)
S1102

>  <Name> (66)
U0126-EtOH

>  <Synonyms> (66)
N/A

>  <Target> (66)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (66)
Ethanolate

>  <CAS> (66)
1173097-76-1

>  <URL> (66)
http://selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (67)
69

>  <Formula> (67)
C26H30N6O3

>  <MolWeight> (67)
474.5548

>  <Cat> (67)
S1107

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

>  <Synonyms> (67)
N/A

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

>  <Form> (67)
free base

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

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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 19  8  2  0  0  0  0
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M  END
>  <Mol_ID> (68)
70

>  <Formula> (68)
C28H39N7O3

>  <MolWeight> (68)
521.65436

>  <Cat> (68)
S1109

>  <Name> (68)
BI 2536

>  <Synonyms> (68)
N/A

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

>  <Form> (68)
free base

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

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

$$$$
LY315920.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (69)
71

>  <Formula> (69)
C21H20N2O5

>  <MolWeight> (69)
380.3939

>  <Cat> (69)
S1110

>  <Name> (69)
Varespladib (LY315920)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Phospholipase (e.g. PLA)

>  <Form> (69)
free base

>  <CAS> (69)
172732-68-2

>  <URL> (69)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (70)
72

>  <Formula> (70)
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>  <Cat> (70)
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>  <Name> (70)
Foretinib (GSK1363089)

>  <Synonyms> (70)
EXEL-2880, XL-880, GSK089

>  <Target> (70)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (70)
free base

>  <CAS> (70)
849217-64-7

>  <URL> (70)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
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>  <Mol_ID> (71)
73

>  <Formula> (71)
C19H13F2N7

>  <MolWeight> (71)
377.3502264

>  <Cat> (71)
S1114

>  <Name> (71)
JNJ-38877605

>  <Synonyms> (71)
N/A

>  <Target> (71)
c-Met

>  <Form> (71)
free base

>  <CAS> (71)
943540-75-8

>  <URL> (71)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (72)
74

>  <Formula> (72)
C53H83NO14

>  <MolWeight> (72)
958.22442

>  <Cat> (72)
S1120

>  <Name> (72)
Everolimus (RAD001)

>  <Synonyms> (72)
RAD001,SDZ-RAD, Afinitor

>  <Target> (72)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (72)
free base

>  <CAS> (72)
159351-69-6

>  <URL> (72)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
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csChFnd80/04092413262D

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   16.9446    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (73)
75

>  <Formula> (73)
C33H35NO6S

>  <MolWeight> (73)
573.6991

>  <Cat> (73)
S1121

>  <Name> (73)
TW-37

>  <Synonyms> (73)
N/A

>  <Target> (73)
Bcl-2

>  <Form> (73)
free base

>  <CAS> (73)
877877-35-5

>  <URL> (73)
http://selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
76

>  <Formula> (74)
C23H20N6O

>  <MolWeight> (74)
396.4445

>  <Cat> (74)
S1122

>  <Name> (74)
Mocetinostat (MGCD0103)

>  <Synonyms> (74)
MG0103

>  <Target> (74)
Apoptosis related,Autophagy,HDAC

>  <Form> (74)
free base

>  <CAS> (74)
726169-73-9

>  <URL> (74)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (75)
77

>  <Formula> (75)
C25H24ClN7OS

>  <MolWeight> (75)
506.02236

>  <Cat> (75)
S1129

>  <Name> (75)
SRT1720 HCl

>  <Synonyms> (75)
N/A

>  <Target> (75)
Autophagy,Sirtuin

>  <Form> (75)
Hydrochloride

>  <CAS> (75)
1001645-58-4

>  <URL> (75)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (76)
78

>  <Formula> (76)
C7H8N2O

>  <MolWeight> (76)
136.15122

>  <Cat> (76)
S1132

>  <Name> (76)
3-Aminobenzamide

>  <Synonyms> (76)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (76)
Apoptosis related,PARP

>  <Form> (76)
free base

>  <CAS> (76)
3544-24-9

>  <URL> (76)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
79

>  <Formula> (77)
C27H20ClFN4O4

>  <MolWeight> (77)
518.9235032

>  <Cat> (77)
S1133

>  <Name> (77)
Alisertib (MLN8237)

>  <Synonyms> (77)
N/A

>  <Target> (77)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (77)
free base

>  <CAS> (77)
1028486-01-2

>  <URL> (77)
http://selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (78)
80

>  <Formula> (78)
C28H24FN3O5

>  <MolWeight> (78)
501.5056632

>  <Cat> (78)
S1119

>  <Name> (78)
Cabozantinib (BMS-907351)

>  <Synonyms> (78)
XL184,BMS-907351

>  <Target> (78)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (78)
Free Base

>  <CAS> (78)
849217-68-1

>  <URL> (78)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (79)
81

>  <Formula> (79)
C19H23N7O2

>  <MolWeight> (79)
381.43162

>  <Cat> (79)
S1134

>  <Name> (79)
AT9283

>  <Synonyms> (79)
N/A

>  <Target> (79)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (79)
free base

>  <CAS> (79)
896466-04-9

>  <URL> (79)
http://selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (80)
82

>  <Formula> (80)
C12H16O4S2

>  <MolWeight> (80)
288.38304

>  <Cat> (80)
S1137

>  <Name> (80)
Malotilate

>  <Synonyms> (80)
NKK105

>  <Target> (80)
Lipoxygenase

>  <Form> (80)
free base

>  <CAS> (80)
59937-28-9

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

$$$$
untitled.cdx
csChFnd80/04092413262D

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 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (81)
83

>  <Formula> (81)
C31H43N3O8

>  <MolWeight> (81)
585.68842

>  <Cat> (81)
S1141

>  <Name> (81)
Tanespimycin (17-AAG)

>  <Synonyms> (81)
CP127374, NSC-330507, KOS 953

>  <Target> (81)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (81)
free base

>  <CAS> (81)
75747-14-7

>  <URL> (81)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3979   -8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8984   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (82)
84

>  <Formula> (82)
C22H24FN5O4

>  <MolWeight> (82)
441.4554632

>  <Cat> (82)
S1138

>  <Name> (82)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (82)
N/A

>  <Target> (82)
FGFR,VEGFR

>  <Form> (82)
Alaninate

>  <CAS> (82)
649735-63-7

>  <URL> (82)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/04092413262D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (83)
85

>  <Formula> (83)
C32H49ClN4O8

>  <MolWeight> (83)
653.20646

>  <Cat> (83)
S1142

>  <Name> (83)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (83)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (83)
HSP (HSP90)

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
467214-21-7

>  <URL> (83)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (84)
86

>  <Formula> (84)
C17H14N2O3

>  <MolWeight> (84)
294.30466

>  <Cat> (84)
S1143

>  <Name> (84)
AG-490 (Tyrphostin B42)

>  <Synonyms> (84)
Zinc02557947

>  <Target> (84)
EGFR,JAK

>  <Form> (84)
free base

>  <CAS> (84)
133550-30-8

>  <URL> (84)
http://selleckchem.com/products/AG-490.html

$$$$
VX770.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (85)
87

>  <Formula> (85)
C24H28N2O3

>  <MolWeight> (85)
392.49072

>  <Cat> (85)
S1144

>  <Name> (85)
Ivacaftor (VX-770)

>  <Synonyms> (85)
VX-770

>  <Target> (85)
CFTR

>  <Form> (85)
free base

>  <CAS> (85)
873054-44-5

>  <URL> (85)
http://selleckchem.com/products/VX-770.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (86)
88

>  <Formula> (86)
C17H24N4O2S2

>  <MolWeight> (86)
380.52806

>  <Cat> (86)
S1145

>  <Name> (86)
SNS-032 (BMS-387032)

>  <Synonyms> (86)
N/A

>  <Target> (86)
Apoptosis related,CDK

>  <Form> (86)
free base

>  <CAS> (86)
345627-80-7

>  <URL> (86)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (87)
89

>  <Formula> (87)
C26H30FN7O3

>  <MolWeight> (87)
507.5599032

>  <Cat> (87)
S1147

>  <Name> (87)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (87)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (87)
Aurora Kinase

>  <Form> (87)
free base

>  <CAS> (87)
722544-51-6

>  <URL> (87)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (88)
90

>  <Formula> (88)
C43H53NO14

>  <MolWeight> (88)
807.87922

>  <Cat> (88)
S1148

>  <Name> (88)
Docetaxel (RP56976)

>  <Synonyms> (88)
NSC 628503,RP56976

>  <Target> (88)
Microtubule Associated

>  <Form> (88)
Free Base

>  <CAS> (88)
114977-28-5

>  <URL> (88)
http://selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
untitled.cdx
csChFnd80/04092413262D

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 18 20  1  0  0  0  0
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M  END
>  <Mol_ID> (89)
92

>  <Formula> (89)
C17H14ClF2N3O3S

>  <MolWeight> (89)
413.8261664

>  <Cat> (89)
S1152

>  <Name> (89)
PLX-4720

>  <Synonyms> (89)
N/A

>  <Target> (89)
Raf

>  <Form> (89)
free base

>  <CAS> (89)
918505-84-7

>  <URL> (89)
http://selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
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M  END
>  <Mol_ID> (90)
93

>  <Formula> (90)
C19H26N6O

>  <MolWeight> (90)
354.44934

>  <Cat> (90)
S1153

>  <Name> (90)
Roscovitine (CYC202)

>  <Synonyms> (90)
Seliciclib, R-roscovitine

>  <Target> (90)
CDK

>  <Form> (90)
free base

>  <CAS> (90)
186692-46-6

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

$$$$
S31-201.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
94

>  <Formula> (91)
C16H15NO7S

>  <MolWeight> (91)
365.3578

>  <Cat> (91)
S1155

>  <Name> (91)
S3I-201

>  <Synonyms> (91)
NSC 74859

>  <Target> (91)
STAT

>  <Form> (91)
free base

>  <CAS> (91)
501919-59-1

>  <URL> (91)
http://selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  6  0  0  0
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M  END
>  <Mol_ID> (92)
95

>  <Formula> (92)
C15H22FN3O6

>  <MolWeight> (92)
359.3500832

>  <Cat> (92)
S1156

>  <Name> (92)
Capecitabine?(RO 09-1978)

>  <Synonyms> (92)
RO 09-1978

>  <Target> (92)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (92)
free base

>  <CAS> (92)
154361-50-9

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

$$$$
abt-751.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
96

>  <Formula> (93)
C18H17N3O4S

>  <MolWeight> (93)
371.41028

>  <Cat> (93)
S1165

>  <Name> (93)
ABT-751 (E7010)

>  <Synonyms> (93)
N/A

>  <Target> (93)
Microtubule Associated

>  <Form> (93)
free base

>  <CAS> (93)
141430-65-1

>  <URL> (93)
http://selleckchem.com/products/ABT-751.html

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>  <Target> (94)
EGFR,HER2

>  <Form> (94)
free base

>  <CAS> (94)
537705-08-1

>  <URL> (94)
http://selleckchem.com/products/CP-724714.html

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TGX-221

>  <Synonyms> (95)
N/A

>  <Target> (95)
PI3K

>  <Form> (95)
free base

>  <CAS> (95)
663619-89-4

>  <URL> (95)
http://selleckchem.com/products/TGX-221.html

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>  <Formula> (96)
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>  <Synonyms> (96)
N/A

>  <Target> (96)
EGFR

>  <Form> (96)
free base

>  <CAS> (96)
1214265-56-1

>  <URL> (96)
http://selleckchem.com/products/WZ3146.html

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Aurora Kinase,VEGFR

>  <Form> (97)
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>  <CAS> (97)
693228-63-6

>  <URL> (97)
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M  END
>  <Mol_ID> (98)
101

>  <Formula> (98)
C21H20N4

>  <MolWeight> (98)
328.4103

>  <Cat> (98)
S1172

>  <Name> (98)
Serdemetan (JNJ-26854165)

>  <Synonyms> (98)
N/A

>  <Target> (98)
E3 Ligase ,p53

>  <Form> (98)
free base

>  <CAS> (98)
881202-45-5

>  <URL> (98)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (99)
102

>  <Formula> (99)
C25H27ClN6O3

>  <MolWeight> (99)
494.97328

>  <Cat> (99)
S1173

>  <Name> (99)
WZ4002

>  <Synonyms> (99)
N/A

>  <Target> (99)
EGFR

>  <Form> (99)
free base

>  <CAS> (99)
1213269-23-8

>  <URL> (99)
http://selleckchem.com/products/WZ4002.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (100)
103

>  <Formula> (100)
C14H15ClN6O

>  <MolWeight> (100)
318.7615

>  <Cat> (100)
S1175

>  <Name> (100)
BIIB021

>  <Synonyms> (100)
CNF2024

>  <Target> (100)
HSP (HSP90)

>  <Form> (100)
free base

>  <CAS> (100)
848695-25-0

>  <URL> (100)
http://selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (101)
104

>  <Formula> (101)
C19H20N4O2

>  <MolWeight> (101)
336.3877

>  <Cat> (101)
S1176

>  <Name> (101)
Plinabulin (NPI-2358)

>  <Synonyms> (101)
N/A

>  <Target> (101)
Microtubule Associated,VDA

>  <Form> (101)
free base

>  <CAS> (101)
714272-27-2

>  <URL> (101)
http://selleckchem.com/products/NPI-2358.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (102)
105

>  <Formula> (102)
C16H13NO3

>  <MolWeight> (102)
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>  <Name> (102)
PD98059

>  <Synonyms> (102)
N/A

>  <Target> (102)
AhR,MEK

>  <Form> (102)
free base

>  <CAS> (102)
167869-21-8

>  <URL> (102)
http://selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
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106

>  <Formula> (103)
C21H15ClF4N4O3

>  <MolWeight> (103)
482.8154128

>  <Cat> (103)
S1178

>  <Name> (103)
Regorafenib (BAY 73-4506)

>  <Synonyms> (103)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (103)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (103)
free base

>  <CAS> (103)
755037-03-7

>  <URL> (103)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
wz8040.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (104)
107

>  <Formula> (104)
C24H25ClN6OS

>  <MolWeight> (104)
481.0129

>  <Cat> (104)
S1179

>  <Name> (104)
WZ8040

>  <Synonyms> (104)
N/A

>  <Target> (104)
EGFR

>  <Form> (104)
free base

>  <CAS> (104)
1214265-57-2

>  <URL> (104)
http://selleckchem.com/products/WZ8040.html

$$$$
XAV-939.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (105)
108

>  <Formula> (105)
C14H11F3N2OS

>  <MolWeight> (105)
312.3101496

>  <Cat> (105)
S1180

>  <Name> (105)
XAV-939

>  <Synonyms> (105)
NVP-XAV939

>  <Target> (105)
PARP,Wnt/beta-catenin

>  <Form> (105)
free base

>  <CAS> (105)
284028-89-3

>  <URL> (105)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (106)
109

>  <Formula> (106)
C21H25N7

>  <MolWeight> (106)
375.4701

>  <Cat> (106)
S1181

>  <Name> (106)
ENMD-2076

>  <Synonyms> (106)
N/A

>  <Target> (106)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (106)
Tartaric Acid

>  <CAS> (106)
934353-76-1

>  <URL> (106)
http://selleckchem.com/products/enmd-2076.html

$$$$
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   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (107)
110

>  <Formula> (107)
C35H46FN5O9S

>  <MolWeight> (107)
731.8312432

>  <Cat> (107)
S1183

>  <Name> (107)
Danoprevir (ITMN-191)

>  <Synonyms> (107)
RG7227

>  <Target> (107)
COVID-19,HCV Protease

>  <Form> (107)
free base

>  <CAS> (107)
850876-88-9

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

$$$$
Ritonavir.cdx
csChFnd80/04092413262D

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    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
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 22 34  2  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (108)
111

>  <Formula> (108)
C37H48N6O5S2

>  <MolWeight> (108)
720.94422

>  <Cat> (108)
S1185

>  <Name> (108)
Ritonavir (ABT-538)

>  <Synonyms> (108)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (108)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (108)
free base

>  <CAS> (108)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (109)
112

>  <Formula> (109)
C21H17NO3

>  <MolWeight> (109)
331.36458

>  <Cat> (109)
S1186

>  <Name> (109)
BIBR 1532

>  <Synonyms> (109)
N/A

>  <Target> (109)
Apoptosis related,Telomerase

>  <Form> (109)
free base

>  <CAS> (109)
321674-73-1

>  <URL> (109)
http://selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
csChFnd80/04092413262D

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 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (110)
113

>  <Formula> (110)
C17H19N5

>  <MolWeight> (110)
293.36626

>  <Cat> (110)
S1188

>  <Name> (110)
Anastrozole (ZD-1033)

>  <Synonyms> (110)
Arimidex,ZD-1033

>  <Target> (110)
Aromatase

>  <Form> (110)
free base

>  <CAS> (110)
120511-73-1

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

$$$$
Aprepitant.cdx
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  1  0  0  0
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 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (111)
114

>  <Formula> (111)
C23H21F7N4O3

>  <MolWeight> (111)
534.4266624

>  <Cat> (111)
S1189

>  <Name> (111)
Aprepitant (MK-0869)

>  <Synonyms> (111)
MK-0869, L-754030, Emend

>  <Target> (111)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (111)
free base

>  <CAS> (111)
170729-80-3

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

$$$$
bicalutamide.cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4876    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  2  0  0  0  0
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  3  8  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
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 20 24  1  0  0  0  0
 28 29  3  0  0  0  0
 21 28  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (112)
115

>  <Formula> (112)
C18H14F4N2O4S

>  <MolWeight> (112)
430.3733728

>  <Cat> (112)
S1190

>  <Name> (112)
Bicalutamide (ICI-176334)

>  <Synonyms> (112)
ICI-176334

>  <Target> (112)
Androgen Receptor,Autophagy

>  <Form> (112)
free base

>  <CAS> (112)
90357-06-5

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

$$$$
Fulvestrant.cdx
csChFnd80/04092413262D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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  5 18  2  0  0  0  0
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 12 20  1  1  0  0  0
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 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (113)
116

>  <Formula> (113)
C32H47F5O3S

>  <MolWeight> (113)
606.770796

>  <Cat> (113)
S1191

>  <Name> (113)
Fulvestrant (ICI-182780)

>  <Synonyms> (113)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (113)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (113)
free base

>  <CAS> (113)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9863    3.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    4.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    5.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3965    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (114)
117

>  <Formula> (114)
C21H22N4O6S

>  <MolWeight> (114)
458.48758

>  <Cat> (114)
S1192

>  <Name> (114)
Raltitrexed

>  <Synonyms> (114)
ZD-1694, ICI-D1694, D1694

>  <Target> (114)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (114)
free base

>  <CAS> (114)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (115)
118

>  <Formula> (115)
C24H26N4O4

>  <MolWeight> (115)
434.48764

>  <Cat> (115)
S1194

>  <Name> (115)
CUDC-101

>  <Synonyms> (115)
N/A

>  <Target> (115)
EGFR,HDAC,HER2

>  <Form> (115)
free base

>  <CAS> (115)
1012054-59-9

>  <URL> (115)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (116)
119

>  <Formula> (116)
C20H24O2

>  <MolWeight> (116)
296.40336

>  <Cat> (116)
S1196

>  <Name> (116)
Exemestane (FCE 24304)

>  <Synonyms> (116)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (116)
Aromatase

>  <Form> (116)
free base

>  <CAS> (116)
107868-30-4

>  <URL> (116)
http://selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (117)
120

>  <Formula> (117)
C10H12ClN5O3

>  <MolWeight> (117)
285.68698

>  <Cat> (117)
S1199

>  <Name> (117)
Cladribine (RWJ 26251)

>  <Synonyms> (117)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (117)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (117)
free base

>  <CAS> (117)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (118)
121

>  <Formula> (118)
C8H12N4O4

>  <MolWeight> (118)
228.20528

>  <Cat> (118)
S1200

>  <Name> (118)
Decitabine (NSC 127716)

>  <Synonyms> (118)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (118)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (118)
free base

>  <CAS> (118)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (119)
122

>  <Formula> (119)
C27H30F6N2O2

>  <MolWeight> (119)
528.5297192

>  <Cat> (119)
S1202

>  <Name> (119)
Dutasteride

>  <Synonyms> (119)
GI198745, GG-745

>  <Target> (119)
5-alpha Reductase

>  <Form> (119)
free base

>  <CAS> (119)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (120)
123

>  <Formula> (120)
C22H19ClN4O5

>  <MolWeight> (120)
454.86306

>  <Cat> (120)
S1207

>  <Name> (120)
Tivozanib (AV-951)

>  <Synonyms> (120)
KRN-951

>  <Target> (120)
c-Kit,PDGFR,VEGFR

>  <Form> (120)
free base

>  <CAS> (120)
475108-18-0

>  <URL> (120)
http://selleckchem.com/products/AV-951.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (121)
125

>  <Formula> (121)
C4H3FN2O2

>  <MolWeight> (121)
130.0772232

>  <Cat> (121)
S1209

>  <Name> (121)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (121)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (121)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (121)
free base

>  <CAS> (121)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (122)
126

>  <Formula> (122)
C20H22N8O5

>  <MolWeight> (122)
454.43928

>  <Cat> (122)
S1210

>  <Name> (122)
Methotrexate (CL-14377)

>  <Synonyms> (122)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (122)
ADC Cytotoxin,DHFR

>  <Form> (122)
free base

>  <CAS> (122)
59-05-2

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (123)
127

>  <Formula> (123)
C16H22Cl3N3O2

>  <MolWeight> (123)
394.72378

>  <Cat> (123)
S1212

>  <Name> (123)
Bendamustine (SDX105) HCl

>  <Synonyms> (123)
Cytostasane HCl

>  <Target> (123)
DNA/RNA Synthesis

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
3543-75-7

>  <URL> (123)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (124)
128

>  <Formula> (124)
C11H15N5O5

>  <MolWeight> (124)
297.2673

>  <Cat> (124)
S1213

>  <Name> (124)
Nelarabine

>  <Synonyms> (124)
506U78,Arranon

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
free base

>  <CAS> (124)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (125)
129

>  <Formula> (125)
C10H11ClFN5O3

>  <MolWeight> (125)
303.6774432

>  <Cat> (125)
S1218

>  <Name> (125)
Clofarabine

>  <Synonyms> (125)
Clolar

>  <Target> (125)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (125)
free base

>  <CAS> (125)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (126)
130

>  <Formula> (126)
C22H16F3N3O2S

>  <MolWeight> (126)
443.4415496

>  <Cat> (126)
S1220

>  <Name> (126)
OSI-930

>  <Synonyms> (126)
N/A

>  <Target> (126)
c-Kit,CSF-1R,VEGFR

>  <Form> (126)
free base

>  <CAS> (126)
728033-96-3

>  <URL> (126)
http://selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (127)
131

>  <Formula> (127)
C11H17ClN4O4

>  <MolWeight> (127)
304.73008

>  <Cat> (127)
S1222

>  <Name> (127)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (127)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (127)
Topoisomerase

>  <Form> (127)
Hydrochloride

>  <CAS> (127)
149003-01-0

>  <URL> (127)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04092413262D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (128)
132

>  <Formula> (128)
C27H30ClNO11

>  <MolWeight> (128)
579.9802

>  <Cat> (128)
S1223

>  <Name> (128)
Epirubicin (IMI 28) HCl

>  <Synonyms> (128)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (128)
Apoptosis related,Topoisomerase

>  <Form> (128)
Hydrochloride

>  <CAS> (128)
56390-09-1

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

$$$$
KU-0063794.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (129)
134

>  <Formula> (129)
C25H31N5O4

>  <MolWeight> (129)
465.54474

>  <Cat> (129)
S1226

>  <Name> (129)
KU-0063794

>  <Synonyms> (129)
N/A

>  <Target> (129)
mTOR

>  <Form> (129)
free base

>  <CAS> (129)
938440-64-3

>  <URL> (129)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (130)
135

>  <Formula> (130)
C28H28ClNO4S

>  <MolWeight> (130)
510.04422

>  <Cat> (130)
S1227

>  <Name> (130)
Raloxifene HCl

>  <Synonyms> (130)
LY156758 (Keoxifene) HCl

>  <Target> (130)
Estrogen/progestogen Receptor

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (131)
136

>  <Formula> (131)
C10H13FN5O7P

>  <MolWeight> (131)
365.2116842

>  <Cat> (131)
S1229

>  <Name> (131)
Fludarabine Phosphate

>  <Synonyms> (131)
F-ara-A (NSC 312887) Phosphate

>  <Target> (131)
DNA/RNA Synthesis

>  <Form> (131)
Phosphate

>  <CAS> (131)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 13  9  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 17 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (132)
137

>  <Formula> (132)
C23H24ClN3O5

>  <MolWeight> (132)
457.90676

>  <Cat> (132)
S1231

>  <Name> (132)
Topotecan (NSC609699) HCl

>  <Synonyms> (132)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (132)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (132)
Hydrochloride

>  <CAS> (132)
119413-54-6

>  <URL> (132)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (133)
138

>  <Formula> (133)
C19H26O3

>  <MolWeight> (133)
302.40794

>  <Cat> (133)
S1233

>  <Name> (133)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (133)
NSC 659853, 2-ME2

>  <Target> (133)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (133)
free base

>  <CAS> (133)
362-07-2

>  <URL> (133)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
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 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (134)
139

>  <Formula> (134)
C17H11N5

>  <MolWeight> (134)
285.30274

>  <Cat> (134)
S1235

>  <Name> (134)
Letrozole (CGS 20267)

>  <Synonyms> (134)
CGS 20267,Femara, Piroxicam

>  <Target> (134)
Aromatase,Autophagy

>  <Form> (134)
free base

>  <CAS> (134)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (135)
140

>  <Formula> (135)
C6H6N6O2

>  <MolWeight> (135)
194.15084

>  <Cat> (135)
S1237

>  <Name> (135)
Temozolomide (CCRG 81045)

>  <Synonyms> (135)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (135)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (135)
free base

>  <CAS> (135)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  7 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (136)
141

>  <Formula> (136)
C15H17NO2

>  <MolWeight> (136)
243.30098

>  <Cat> (136)
S1243

>  <Name> (136)
Agomelatine (S20098)

>  <Synonyms> (136)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (136)
5-HT Receptor

>  <Form> (136)
free base

>  <CAS> (136)
138112-76-2

>  <URL> (136)
http://selleckchem.com/products/Agomelatine.html

$$$$
MP-470.cdx
csChFnd80/04092413262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    7.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (137)
142

>  <Formula> (137)
C23H21N5O3S

>  <MolWeight> (137)
447.50954

>  <Cat> (137)
S1244

>  <Name> (137)
Amuvatinib (MP-470)

>  <Synonyms> (137)
HPK 56

>  <Target> (137)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (137)
free base

>  <CAS> (137)
850879-09-3

>  <URL> (137)
http://selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/04092413262D

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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (138)
143

>  <Formula> (138)
C12H9F3N2O2

>  <MolWeight> (138)
270.2072696

>  <Cat> (138)
S1247

>  <Name> (138)
Leflunomide (HWA486)

>  <Synonyms> (138)
HWA486, RS-34821, SU101, Arava

>  <Target> (138)
AhR,Dehydrogenase

>  <Form> (138)
free base

>  <CAS> (138)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (139)
144

>  <Formula> (139)
C15H12F2N6O3S

>  <MolWeight> (139)
394.3559864

>  <Cat> (139)
S1249

>  <Name> (139)
JNJ-7706621

>  <Synonyms> (139)
N/A

>  <Target> (139)
Aurora Kinase,CDK

>  <Form> (139)
free base

>  <CAS> (139)
443797-96-4

>  <URL> (139)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (140)
145

>  <Formula> (140)
C21H16F4N4O2S

>  <MolWeight> (140)
464.4359528

>  <Cat> (140)
S1250

>  <Name> (140)
Enzalutamide (MDV3100)

>  <Synonyms> (140)
MDV3100

>  <Target> (140)
Androgen Receptor,Autophagy

>  <Form> (140)
free base

>  <CAS> (140)
915087-33-1

>  <URL> (140)
http://selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (141)
146

>  <Formula> (141)
C20H25NO2

>  <MolWeight> (141)
311.418

>  <Cat> (141)
S1251

>  <Name> (141)
Dienogest

>  <Synonyms> (141)
STS 557

>  <Target> (141)
Estrogen/progestogen Receptor

>  <Form> (141)
free base

>  <CAS> (141)
65928-58-7

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

$$$$
nepafenac.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (142)
147

>  <Formula> (142)
C15H14N2O2

>  <MolWeight> (142)
254.28386

>  <Cat> (142)
S1255

>  <Name> (142)
Nepafenac

>  <Synonyms> (142)
AHR 9434, AL 6515

>  <Target> (142)
COX

>  <Form> (142)
free base

>  <CAS> (142)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/04092413262D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 12  7  1  0  0  0  0
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 18 13  1  0  0  0  0
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 21 20  1  1  0  0  0
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 24 26  1  6  0  0  0
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 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (143)
148

>  <Formula> (143)
C37H42F2N8O4

>  <MolWeight> (143)
700.7773864

>  <Cat> (143)
S1257

>  <Name> (143)
Posaconazole (SCH 56592)

>  <Synonyms> (143)
SCH 56592,POS,Noxafil

>  <Target> (143)
P450 (e.g. CYP17)

>  <Form> (143)
free base

>  <CAS> (143)
171228-49-2

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

$$$$
prasugrel.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.1338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (144)
149

>  <Formula> (144)
C20H20FNO3S

>  <MolWeight> (144)
373.4411032

>  <Cat> (144)
S1258

>  <Name> (144)
Prasugrel

>  <Synonyms> (144)
Effient, Efient, Prasita,CS-747, LY640315,PCR 4099

>  <Target> (144)
P2 Receptor

>  <Form> (144)
Free Base

>  <CAS> (144)
150322-43-3

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

$$$$
Ramelteon.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (145)
150

>  <Formula> (145)
C16H21NO2

>  <MolWeight> (145)
259.34344

>  <Cat> (145)
S1259

>  <Name> (145)
Ramelteon

>  <Synonyms> (145)
TAK-375

>  <Target> (145)
MT Receptor

>  <Form> (145)
free base

>  <CAS> (145)
196597-26-9

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

$$$$
s4261.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.2528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0422    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (146)
151

>  <Formula> (146)
C18H18ClMnN2O4

>  <MolWeight> (146)
416.737569

>  <Cat> (146)
S4261

>  <Name> (146)
EUK 134

>  <Synonyms> (146)
N/A

>  <Target> (146)
Beta Amyloid

>  <Form> (146)
Complex

>  <CAS> (146)
81065-76-1

>  <URL> (146)
http://selleckchem.com/products/euk-134.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (147)
152

>  <Formula> (147)
C22H23ClF3N

>  <MolWeight> (147)
393.8729296

>  <Cat> (147)
S1260

>  <Name> (147)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (147)
Mimpara, Sensipar,AMG-073

>  <Target> (147)
CaSR

>  <Form> (147)
Hydrochloride

>  <CAS> (147)
364782-34-3

>  <URL> (147)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 12  8  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
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M  END
>  <Mol_ID> (148)
153

>  <Formula> (148)
C17H14F3N3O2S

>  <MolWeight> (148)
381.3721696

>  <Cat> (148)
S1261

>  <Name> (148)
Celecoxib?(SC 58635)

>  <Synonyms> (148)
Celebrex, Celebra,SC 58635

>  <Target> (148)
COX

>  <Form> (148)
free base

>  <CAS> (148)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
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  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25  7  2  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
154

>  <Formula> (149)
C20H17ClF4N4O4S

>  <MolWeight> (149)
520.8849928

>  <Cat> (149)
S1262

>  <Name> (149)
Avagacestat (BMS-708163)

>  <Synonyms> (149)
N/A

>  <Target> (149)
Beta Amyloid,Notch,Secretase

>  <Form> (149)
free base

>  <CAS> (149)
1146699-66-2

>  <URL> (149)
http://selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (150)
155

>  <Formula> (150)
C28H41N7O3

>  <MolWeight> (150)
523.67024

>  <Cat> (150)
S1264

>  <Name> (150)
PD173074

>  <Synonyms> (150)
N/A

>  <Target> (150)
Apoptosis related,FGFR,VEGFR

>  <Form> (150)
free base

>  <CAS> (150)
219580-11-7

>  <URL> (150)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (151)
156

>  <Formula> (151)
C24H29N7O5

>  <MolWeight> (151)
495.53096

>  <Cat> (151)
S1266

>  <Name> (151)
WYE-354

>  <Synonyms> (151)
N/A

>  <Target> (151)
mTOR

>  <Form> (151)
free base

>  <CAS> (151)
1062169-56-5

>  <URL> (151)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (152)
157

>  <Formula> (152)
C23H18ClF2N3O3S

>  <MolWeight> (152)
489.9221264

>  <Cat> (152)
S1267

>  <Name> (152)
Vemurafenib (PLX4032)

>  <Synonyms> (152)
RG7204, RO5185426,PLX4032

>  <Target> (152)
Autophagy,Raf

>  <Form> (152)
free base

>  <CAS> (152)
918504-65-1

>  <URL> (152)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (153)
158

>  <Formula> (153)
C28H28O3

>  <MolWeight> (153)
412.52012

>  <Cat> (153)
S1276

>  <Name> (153)
Adapalene

>  <Synonyms> (153)
CD-271

>  <Target> (153)
Retinoid Receptor

>  <Form> (153)
free base

>  <CAS> (153)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/04092413262D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (154)
159

>  <Formula> (154)
C9H18N6

>  <MolWeight> (154)
210.27942

>  <Cat> (154)
S1278

>  <Name> (154)
Altretamine

>  <Synonyms> (154)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (154)
DNA alkylator

>  <Form> (154)
free base

>  <CAS> (154)
645-05-6

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

$$$$
Amisulpride.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (155)
160

>  <Formula> (155)
C17H27N3O4S

>  <MolWeight> (155)
369.47898

>  <Cat> (155)
S1280

>  <Name> (155)
Amisulpride

>  <Synonyms> (155)
DAN-2163

>  <Target> (155)
Dopamine Receptor

>  <Form> (155)
free base

>  <CAS> (155)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (156)
161

>  <Formula> (156)
C12H13NO3

>  <MolWeight> (156)
219.23652

>  <Cat> (156)
S1281

>  <Name> (156)
Aniracetam

>  <Synonyms> (156)
RO 13-5057

>  <Target> (156)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (156)
free base

>  <CAS> (156)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8129    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (157)
162

>  <Formula> (157)
C21H20ClNO5

>  <MolWeight> (157)
401.8402

>  <Cat> (157)
S1283

>  <Name> (157)
Asenapine maleate

>  <Synonyms> (157)
Org 5222

>  <Target> (157)
5-HT Receptor,Adrenergic Receptor

>  <Form> (157)
Maleate

>  <CAS> (157)
85650-56-2

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

$$$$
Benazepril hydrochloride.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6756    6.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
163

>  <Formula> (158)
C24H29ClN2O5

>  <MolWeight> (158)
460.95046

>  <Cat> (158)
S1284

>  <Name> (158)
Benazepril HCl

>  <Synonyms> (158)
CGS 14824A HCl

>  <Target> (158)
RAAS

>  <Form> (158)
Hydrochloride

>  <CAS> (158)
86541-74-4

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

$$$$
Budesonide.cdx
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  9 12  1  0  0  0  0
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  5 16  1  1  0  0  0
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 10 18  1  6  0  0  0
  9 19  1  1  0  0  0
 12 20  1  0  0  0  0
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 22 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (159)
164

>  <Formula> (159)
C25H34O6

>  <MolWeight> (159)
430.53386

>  <Cat> (159)
S1286

>  <Name> (159)
Budesonide

>  <Synonyms> (159)
Labazenit

>  <Target> (159)
Glucocorticoid Receptor

>  <Form> (159)
free base

>  <CAS> (159)
51333-22-3

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

$$$$
Bumetanide.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (160)
165

>  <Formula> (160)
C17H20N2O5S

>  <MolWeight> (160)
364.4161

>  <Cat> (160)
S1287

>  <Name> (160)
Bumetanide

>  <Synonyms> (160)
N/A

>  <Target> (160)
NKCC

>  <Form> (160)
free base

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

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

$$$$
Carmofur.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (161)
166

>  <Formula> (161)
C11H16FN3O3

>  <MolWeight> (161)
257.2614432

>  <Cat> (161)
S1289

>  <Name> (161)
Carmofur

>  <Synonyms> (161)
HCFU

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

>  <Form> (161)
free base

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

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

$$$$
Celastrol.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (162)
167

>  <Formula> (162)
C29H38O4

>  <MolWeight> (162)
450.60962

>  <Cat> (162)
S1290

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

>  <Synonyms> (162)
Tripterine

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

>  <Form> (162)
free base

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

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
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    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (163)
168

>  <Formula> (163)
C21H27Cl3N2O3

>  <MolWeight> (163)
461.80968

>  <Cat> (163)
S1291

>  <Name> (163)
Cetirizine DiHCl

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

>  <Target> (163)
Histamine Receptor

>  <Form> (163)
Dihydrochloride

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

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

$$$$
Cilnidipine.cdx
csChFnd80/04092413262D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (164)
169

>  <Formula> (164)
C27H28N2O7

>  <MolWeight> (164)
492.52042

>  <Cat> (164)
S1293

>  <Name> (164)
Cilnidipine (FRC-8653)

>  <Synonyms> (164)
FRC-8653

>  <Target> (164)
Calcium Channel

>  <Form> (164)
free base

>  <CAS> (164)
132203-70-4

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

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (165)
170

>  <Formula> (165)
C18H20O2

>  <MolWeight> (165)
268.3502

>  <Cat> (165)
S1859

>  <Name> (165)
Diethylstilbestrol

>  <Synonyms> (165)
Stilbestrol

>  <Target> (165)
Estrogen/progestogen Receptor

>  <Form> (165)
free base

>  <CAS> (165)
56-53-1

>  <URL> (165)
http://selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Diltiazem HCl.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    4.7367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9177   10.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8232    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    5.8932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (166)
171

>  <Formula> (166)
C22H27ClN2O4S

>  <MolWeight> (166)
450.97878

>  <Cat> (166)
S1865

>  <Name> (166)
Diltiazem HCl

>  <Synonyms> (166)
RG 83606 HCl

>  <Target> (166)
Calcium Channel

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
33286-22-5

>  <URL> (166)
http://selleckchem.com/products/Diltiazem-HCl(Tiazac).html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843    4.0760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (167)
172

>  <Formula> (167)
C17H22ClNO

>  <MolWeight> (167)
291.81568

>  <Cat> (167)
S1866

>  <Name> (167)
Diphenhydramine HCl

>  <Synonyms> (167)
N/A

>  <Target> (167)
Histamine Receptor

>  <Form> (167)
Hydrochloride

>  <CAS> (167)
147-24-0

>  <URL> (167)
http://selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (168)
173

>  <Formula> (168)
C21H24ClNO

>  <MolWeight> (168)
341.87436

>  <Cat> (168)
S1869

>  <Name> (168)
Dapoxetine HCl

>  <Synonyms> (168)
LY-210448

>  <Target> (168)
5-HT Receptor,Serotonin Transporter

>  <Form> (168)
Hydrochloride

>  <CAS> (168)
129938-20-1

>  <URL> (168)
http://selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (169)
174

>  <Formula> (169)
C10H8Cl3N3O

>  <MolWeight> (169)
292.54902

>  <Cat> (169)
S3172

>  <Name> (169)
Anagrelide HCl

>  <Synonyms> (169)
BL-4162A,BMY 26538-01

>  <Target> (169)
PDE

>  <Form> (169)
Hydrochloride

>  <CAS> (169)
58579-51-4

>  <URL> (169)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (170)
175

>  <Formula> (170)
C11H12N2O

>  <MolWeight> (170)
188.22578

>  <Cat> (170)
S3173

>  <Name> (170)
Antipyrine

>  <Synonyms> (170)
Phenazone,Phenazon

>  <Target> (170)
COX

>  <Form> (170)
free base

>  <CAS> (170)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
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 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (171)
176

>  <Formula> (171)
C18H19Cl2NO4

>  <MolWeight> (171)
384.25376

>  <Cat> (171)
S1885

>  <Name> (171)
Felodipine

>  <Synonyms> (171)
CGH-869

>  <Target> (171)
Calcium Channel

>  <Form> (171)
free base

>  <CAS> (171)
72509-76-3

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

$$$$
Deflazacort.cdx
csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (172)
177

>  <Formula> (172)
C25H31NO6

>  <MolWeight> (172)
441.51674

>  <Cat> (172)
S1888

>  <Name> (172)
Deflazacort

>  <Synonyms> (172)
MDL 458

>  <Target> (172)
Glucocorticoid Receptor

>  <Form> (172)
free base

>  <CAS> (172)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/04092413262D

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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (173)
178

>  <Formula> (173)
C12H21N5O2S2

>  <MolWeight> (173)
331.45744

>  <Cat> (173)
S1890

>  <Name> (173)
Nizatidine

>  <Synonyms> (173)
N/A

>  <Target> (173)
Histamine Receptor

>  <Form> (173)
free base

>  <CAS> (173)
76963-41-2

>  <URL> (173)
http://selleckchem.com/products/Nizatidine(Axid).html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (174)
179

>  <Formula> (174)
C18H28ClNO2

>  <MolWeight> (174)
325.87342

>  <Cat> (174)
S2041

>  <Name> (174)
Dyclonine HCl

>  <Synonyms> (174)
Dyclocaine HCl

>  <Target> (174)
Sodium Channel

>  <Form> (174)
Hydrochloride

>  <CAS> (174)
536-43-6

>  <URL> (174)
http://selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (175)
180

>  <Formula> (175)
C10H14N2O4

>  <MolWeight> (175)
226.22916

>  <Cat> (175)
S1891

>  <Name> (175)
Carbidopa

>  <Synonyms> (175)
N/A

>  <Target> (175)
Decarboxylase

>  <Form> (175)
free base

>  <CAS> (175)
28860-95-9

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (176)
181

>  <Formula> (176)
C24H29N5O3

>  <MolWeight> (176)
435.51876

>  <Cat> (176)
S1894

>  <Name> (176)
Valsartan (CGP-48933)

>  <Synonyms> (176)
CGP-48933

>  <Target> (176)
Angiotensin Receptor

>  <Form> (176)
free base

>  <CAS> (176)
137862-53-4

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

$$$$

csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (177)
182

>  <Formula> (177)
C24H40N8O4

>  <MolWeight> (177)
504.6256

>  <Cat> (177)
S1895

>  <Name> (177)
Dipyridamole (NSC 515776)

>  <Synonyms> (177)
Persantine,NSC-515776

>  <Target> (177)
PDE

>  <Form> (177)
free base

>  <CAS> (177)
58-32-2

>  <URL> (177)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/04092413262D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (178)
183

>  <Formula> (178)
CH4N2O2

>  <MolWeight> (178)
76.05466

>  <Cat> (178)
S1896

>  <Name> (178)
Hydroxyurea (NSC-32065)

>  <Synonyms> (178)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (178)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (178)
free base

>  <CAS> (178)
127-07-1

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

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
185

>  <Formula> (179)
C17H21ClN2O2

>  <MolWeight> (179)
320.81384

>  <Cat> (179)
S1898

>  <Name> (179)
Tropisetron HCl

>  <Synonyms> (179)
ICS 205-930

>  <Target> (179)
5-HT Receptor

>  <Form> (179)
Hydrochloride

>  <CAS> (179)
105826-92-4

>  <URL> (179)
http://selleckchem.com/products/Tropisetron-hydrochloride.html

$$$$
Nicotinamide.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
186

>  <Formula> (180)
C6H6N2O

>  <MolWeight> (180)
122.12464

>  <Cat> (180)
S1899

>  <Name> (180)
Nicotinamide (NSC 13128)

>  <Synonyms> (180)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (180)
Sirtuin

>  <Form> (180)
free base

>  <CAS> (180)
98-92-0

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

$$$$
Vitamin B12.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (181)
187

>  <Formula> (181)
C63H88CoN14O14P

>  <MolWeight> (181)
1355.365181

>  <Cat> (181)
S1902

>  <Name> (181)
Vitamin B12

>  <Synonyms> (181)
Cobalamin, Cyanocobalamin

>  <Target> (181)
Vitamin

>  <Form> (181)
free base

>  <CAS> (181)
68-19-9

>  <URL> (181)
http://selleckchem.com/products/Vitamin-B12.html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/04092413262D

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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (182)
188

>  <Formula> (182)
C14H10Cl2NNaO2

>  <MolWeight> (182)
318.13047

>  <Cat> (182)
S1903

>  <Name> (182)
Diclofenac Sodium

>  <Synonyms> (182)
GP 45840

>  <Target> (182)
COX

>  <Form> (182)
Sodium Salt

>  <CAS> (182)
15307-79-6

>  <URL> (182)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
Flutamide .cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (183)
190

>  <Formula> (183)
C11H11F3N2O3

>  <MolWeight> (183)
276.2118496

>  <Cat> (183)
S1908

>  <Name> (183)
Flutamide

>  <Synonyms> (183)
SCH-13521

>  <Target> (183)
Androgen Receptor

>  <Form> (183)
free base

>  <CAS> (183)
13311-84-7

>  <URL> (183)
http://selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04092413262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (184)
191

>  <Formula> (184)
C24H25FNNaO4

>  <MolWeight> (184)
433.4477732

>  <Cat> (184)
S1909

>  <Name> (184)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (184)
Vastin,XU-62-320

>  <Target> (184)
HMG-CoA Reductase

>  <Form> (184)
Sodium

>  <CAS> (184)
93957-55-2

>  <URL> (184)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (185)
195

>  <Formula> (185)
C21H23ClFNO2

>  <MolWeight> (185)
375.8642232

>  <Cat> (185)
S1920

>  <Name> (185)
Haloperidol

>  <Synonyms> (185)
N/A

>  <Target> (185)
Dopamine Receptor

>  <Form> (185)
free base

>  <CAS> (185)
52-86-8

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

$$$$
HEDULIN (phenindione).cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (186)
196

>  <Formula> (186)
C15H10O2

>  <MolWeight> (186)
222.2387

>  <Cat> (186)
S1921

>  <Name> (186)
Phenindione

>  <Synonyms> (186)
Rectadione, phenylindandione

>  <Target> (186)
Vitamin

>  <Form> (186)
free base

>  <CAS> (186)
83-12-5

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

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (187)
197

>  <Formula> (187)
C21H27FO6

>  <MolWeight> (187)
394.4338832

>  <Cat> (187)
S1933

>  <Name> (187)
Triamcinolone

>  <Synonyms> (187)
N/A

>  <Target> (187)
Glucocorticoid Receptor

>  <Form> (187)
free base

>  <CAS> (187)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/04092413262D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (188)
198

>  <Formula> (188)
C30H24N4O8

>  <MolWeight> (188)
568.53356

>  <Cat> (188)
S3057

>  <Name> (188)
Azilsartan Medoxomil

>  <Synonyms> (188)
TAK-491

>  <Target> (188)
Angiotensin Receptor

>  <Form> (188)
free base

>  <CAS> (188)
863031-21-4

>  <URL> (188)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Medetomidine hcl.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (189)
199

>  <Formula> (189)
C13H17ClN2

>  <MolWeight> (189)
236.74048

>  <Cat> (189)
S3060

>  <Name> (189)
Medetomidine HCl

>  <Synonyms> (189)
N/A

>  <Target> (189)
Adrenergic Receptor

>  <Form> (189)
HCl

>  <CAS> (189)
86347-15-1

>  <URL> (189)
http://selleckchem.com/products/medetomidine-hcl.html

$$$$
Prucalopride.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (190)
200

>  <Formula> (190)
C18H26ClN3O3

>  <MolWeight> (190)
367.87034

>  <Cat> (190)
S2875

>  <Name> (190)
Prucalopride

>  <Synonyms> (190)
R-93877

>  <Target> (190)
5-HT Receptor

>  <Form> (190)
Free Base

>  <CAS> (190)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (191)
201

>  <Formula> (191)
C20H27N5O2

>  <MolWeight> (191)
369.46068

>  <Cat> (191)
S1294

>  <Name> (191)
Cilostazol (OPC-13013)

>  <Synonyms> (191)
Pletal,OPC-13013

>  <Target> (191)
PDE

>  <Form> (191)
free base

>  <CAS> (191)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (192)
202

>  <Formula> (192)
C26H39NO6S

>  <MolWeight> (192)
493.65596

>  <Cat> (192)
S1297

>  <Name> (192)
Epothilone A

>  <Synonyms> (192)
N/A

>  <Target> (192)
Microtubule Associated

>  <Form> (192)
free base

>  <CAS> (192)
152044-53-6

>  <URL> (192)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (193)
203

>  <Formula> (193)
C9H11FN2O5

>  <MolWeight> (193)
246.1924432

>  <Cat> (193)
S1299

>  <Name> (193)
Floxuridine (NSC 27640)

>  <Synonyms> (193)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (193)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (193)
free base

>  <CAS> (193)
50-91-9

>  <URL> (193)
http://selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (194)
204

>  <Formula> (194)
C8H9FN2O3

>  <MolWeight> (194)
200.1670632

>  <Cat> (194)
S1300

>  <Name> (194)
Tegafur (FT-207)

>  <Synonyms> (194)
NSC 148958,Fluorafur,FT-207

>  <Target> (194)
DNA/RNA Synthesis

>  <Form> (194)
free base

>  <CAS> (194)
17902-23-7

>  <URL> (194)
http://selleckchem.com/products/Ftorafur.html

$$$$
1.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    9.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (195)
205

>  <Formula> (195)
C18H16F2N4O2S

>  <MolWeight> (195)
390.4070464

>  <Cat> (195)
S2156

>  <Name> (195)
LY2886721

>  <Synonyms> (195)
N/A

>  <Target> (195)
BACE

>  <Form> (195)
free base

>  <CAS> (195)
1262036-50-9

>  <URL> (195)
http://selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (196)
206

>  <Formula> (196)
C7H15Cl2N2O2P

>  <MolWeight> (196)
261.085961

>  <Cat> (196)
S1302

>  <Name> (196)
Ifosfamide (NSC109724)

>  <Synonyms> (196)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (196)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (196)
free base

>  <CAS> (196)
3778-73-2

>  <URL> (196)
http://selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (197)
207

>  <Formula> (197)
C24H32O4

>  <MolWeight> (197)
384.50848

>  <Cat> (197)
S1304

>  <Name> (197)
Megestrol Acetate

>  <Synonyms> (197)
BDH1298, SC10363

>  <Target> (197)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (197)
free base

>  <CAS> (197)
595-33-5

>  <URL> (197)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (198)
208

>  <Formula> (198)
C5H4N4S

>  <MolWeight> (198)
152.17706

>  <Cat> (198)
S1305

>  <Name> (198)
Mercaptopurine (6-MP)

>  <Synonyms> (198)
6-MP

>  <Target> (198)
DNA/RNA Synthesis

>  <Form> (198)
free base

>  <CAS> (198)
50-44-2

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

$$$$
ki16425.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
210

>  <Formula> (199)
C23H23ClN2O5S

>  <MolWeight> (199)
474.95712

>  <Cat> (199)
S1315

>  <Name> (199)
Ki16425

>  <Synonyms> (199)
N/A

>  <Target> (199)
LPA Receptor

>  <Form> (199)
free base

>  <CAS> (199)
355025-24-0

>  <URL> (199)
http://selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (200)
211

>  <Formula> (200)
C14H8O4

>  <MolWeight> (200)
240.21092

>  <Cat> (200)
S2526

>  <Name> (200)
Alizarin

>  <Synonyms> (200)
Anthraquinonic

>  <Target> (200)
P450 (e.g. CYP17)

>  <Form> (200)
free base

>  <CAS> (200)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (201)
212

>  <Formula> (201)
C15H20O2

>  <MolWeight> (201)
232.3181

>  <Cat> (201)
S1319

>  <Name> (201)
Costunolide

>  <Synonyms> (201)
NSC 106404

>  <Target> (201)
Telomerase

>  <Form> (201)
free base

>  <CAS> (201)
553-21-9

>  <URL> (201)
http://selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/04092413262D

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  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (202)
213

>  <Formula> (202)
C22H29FO5

>  <MolWeight> (202)
392.4610632

>  <Cat> (202)
S1322

>  <Name> (202)
Dexamethasone (MK-125)

>  <Synonyms> (202)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (202)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (202)
free base

>  <CAS> (202)
50-02-2

>  <URL> (202)
http://selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/04092413262D

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   14.4130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (203)
214

>  <Formula> (203)
C24H29N5O8S

>  <MolWeight> (203)
547.58076

>  <Cat> (203)
S1324

>  <Name> (203)
Doxazosin Mesylate

>  <Synonyms> (203)
N/A

>  <Target> (203)
Adrenergic Receptor

>  <Form> (203)
Mesylate

>  <CAS> (203)
77883-43-3

>  <URL> (203)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (204)
215

>  <Formula> (204)
C17H21NO3

>  <MolWeight> (204)
287.35354

>  <Cat> (204)
S1328

>  <Name> (204)
Etodolac

>  <Synonyms> (204)
AY-24236

>  <Target> (204)
COX

>  <Form> (204)
free base

>  <CAS> (204)
41340-25-4

>  <URL> (204)
http://selleckchem.com/products/Etodolac.html

$$$$
Fluconazole.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
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  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (205)
216

>  <Formula> (205)
C13H12F2N6O

>  <MolWeight> (205)
306.2707864

>  <Cat> (205)
S1331

>  <Name> (205)
Fluconazole (UK 49858)

>  <Synonyms> (205)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (205)
Fungal,P450 (e.g. CYP17)

>  <Form> (205)
free base

>  <CAS> (205)
86386-73-4

>  <URL> (205)
http://selleckchem.com/products/Fluconazole.html

$$$$
Flumazenil.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 10 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (206)
217

>  <Formula> (206)
C15H14FN3O3

>  <MolWeight> (206)
303.2883632

>  <Cat> (206)
S1332

>  <Name> (206)
Flumazenil (RO 15-1788)

>  <Synonyms> (206)
RO 15-1788

>  <Target> (206)
GABA Receptor

>  <Form> (206)
free base

>  <CAS> (206)
78755-81-4

>  <URL> (206)
http://selleckchem.com/products/Flumazenil.html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (207)
218

>  <Formula> (207)
C17H19ClF3NO

>  <MolWeight> (207)
345.7870696

>  <Cat> (207)
S1333

>  <Name> (207)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (207)
Prozac, Sarafem,LY-110140

>  <Target> (207)
5-HT Receptor

>  <Form> (207)
Hydrochloride

>  <CAS> (207)
56296-78-7

>  <URL> (207)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/04092413262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (208)
219

>  <Formula> (208)
C19H21FN4O6

>  <MolWeight> (208)
420.3916432

>  <Cat> (208)
S1334

>  <Name> (208)
Flupirtine maleate

>  <Synonyms> (208)
N/A

>  <Target> (208)
DNA/RNA Synthesis

>  <Form> (208)
Maleate

>  <CAS> (208)
75507-68-5

>  <URL> (208)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (209)
220

>  <Formula> (209)
C19H22FN3O4

>  <MolWeight> (209)
375.3940832

>  <Cat> (209)
S1340

>  <Name> (209)
Gatifloxacin

>  <Synonyms> (209)
AM-1155, CG5501, BMS-206584

>  <Target> (209)
Topoisomerase

>  <Form> (209)
free base

>  <CAS> (209)
112811-59-3

>  <URL> (209)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (210)
221

>  <Formula> (210)
C15H10O5

>  <MolWeight> (210)
270.2369

>  <Cat> (210)
S1342

>  <Name> (210)
Genistein (NPI 031L)

>  <Synonyms> (210)
NPI 031L

>  <Target> (210)
EGFR,Topoisomerase

>  <Form> (210)
free base

>  <CAS> (210)
446-72-0

>  <URL> (210)
http://selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/04092413262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (211)
222

>  <Formula> (211)
C20H24O10

>  <MolWeight> (211)
424.39856

>  <Cat> (211)
S1343

>  <Name> (211)
Ginkgolide B

>  <Synonyms> (211)
BN52021

>  <Target> (211)
PAFR

>  <Form> (211)
free base

>  <CAS> (211)
15291-77-7

>  <URL> (211)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (212)
223

>  <Formula> (212)
C24H34N4O5S

>  <MolWeight> (212)
490.61556

>  <Cat> (212)
S1344

>  <Name> (212)
Glimepiride

>  <Synonyms> (212)
HOE-490

>  <Target> (212)
Potassium Channel

>  <Form> (212)
free base

>  <CAS> (212)
93479-97-1

>  <URL> (212)
http://selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (213)
224

>  <Formula> (213)
C18H14N6O2

>  <MolWeight> (213)
346.34276

>  <Cat> (213)
S1352

>  <Name> (213)
TG100-115

>  <Synonyms> (213)
N/A

>  <Target> (213)
PI3K

>  <Form> (213)
free base

>  <CAS> (213)
677297-51-7

>  <URL> (213)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (214)
225

>  <Formula> (214)
C16H14F3N3O2S

>  <MolWeight> (214)
369.3614696

>  <Cat> (214)
S1354

>  <Name> (214)
Lansoprazole

>  <Synonyms> (214)
A-65006, AG-1749

>  <Target> (214)
ATPase,Proton Pump

>  <Form> (214)
free base

>  <CAS> (214)
103577-45-3

>  <URL> (214)
http://selleckchem.com/products/Lansoprazole.html

$$$$
Levetiracetam.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    2.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    3.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (215)
226

>  <Formula> (215)
C8H14N2O2

>  <MolWeight> (215)
170.20896

>  <Cat> (215)
S1356

>  <Name> (215)
Levetiracetam (UCB-L059)

>  <Synonyms> (215)
UCB-L059, SIB-S1

>  <Target> (215)
AChR,Calcium Channel

>  <Form> (215)
free base

>  <CAS> (215)
102767-28-2

>  <URL> (215)
http://selleckchem.com/products/Levetiracetam.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
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 17  9  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (216)
227

>  <Formula> (216)
C22H23ClN2O2

>  <MolWeight> (216)
382.88322

>  <Cat> (216)
S1358

>  <Name> (216)
Loratadine (SCH29851)

>  <Synonyms> (216)
Alavert,Claritin,SCH29851

>  <Target> (216)
Histamine Receptor

>  <Form> (216)
free base

>  <CAS> (216)
79794-75-5

>  <URL> (216)
http://selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (217)
228

>  <Formula> (217)
C26H20FN5O2S2

>  <MolWeight> (217)
517.5977032

>  <Cat> (217)
S1361

>  <Name> (217)
MGCD-265 analog

>  <Synonyms> (217)
N/A

>  <Target> (217)
c-Met,RON,Tie-2,VEGFR

>  <Form> (217)
free base

>  <CAS> (217)
875337-44-3

>  <URL> (217)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
ON-01910.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (218)
229

>  <Formula> (218)
C21H24NNaO8S

>  <MolWeight> (218)
473.47193

>  <Cat> (218)
S1362

>  <Name> (218)
Rigosertib (ON-01910)

>  <Synonyms> (218)
N/A

>  <Target> (218)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (218)
Sodium Salt

>  <CAS> (218)
1225497-78-8

>  <URL> (218)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (219)
230

>  <Formula> (219)
C24H18F3N3O4

>  <MolWeight> (219)
469.4126296

>  <Cat> (219)
S1363

>  <Name> (219)
Ki8751

>  <Synonyms> (219)
N/A

>  <Target> (219)
c-Kit,PDGFR,VEGFR

>  <Form> (219)
free base

>  <CAS> (219)
228559-41-9

>  <URL> (219)
http://selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/04092413262D

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  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (220)
231

>  <Formula> (220)
C27H41NO6S

>  <MolWeight> (220)
507.68254

>  <Cat> (220)
S1364

>  <Name> (220)
Patupilone (Epothilone B)

>  <Synonyms> (220)
EPO906

>  <Target> (220)
Microtubule Associated

>  <Form> (220)
free base

>  <CAS> (220)
152044-54-7

>  <URL> (220)
http://selleckchem.com/products/Epothilone-B.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
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 25 26  1  0  0  0  0
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 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (221)
232

>  <Formula> (221)
C22H19Cl3N8

>  <MolWeight> (221)
501.79886

>  <Cat> (221)
S2924

>  <Name> (221)
Laduviglusib (CHIR-99021) HCl

>  <Synonyms> (221)
CT99021 HCl

>  <Target> (221)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (221)
Hydrochloride

>  <CAS> (221)
1797989-42-4

>  <URL> (221)
http://selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    6.0496    3.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (222)
233

>  <Formula> (222)
C17H19FN4O5S

>  <MolWeight> (222)
410.4199632

>  <Cat> (222)
S1366

>  <Name> (222)
BMS-707035

>  <Synonyms> (222)
N/A

>  <Target> (222)
Integrase

>  <Form> (222)
free base

>  <CAS> (222)
729607-74-3

>  <URL> (222)
http://selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
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 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (223)
234

>  <Formula> (223)
C16H17N3O2

>  <MolWeight> (223)
283.32508

>  <Cat> (223)
S1367

>  <Name> (223)
Amonafide

>  <Synonyms> (223)
NSC308847,AS1413

>  <Target> (223)
Topoisomerase

>  <Form> (223)
free base

>  <CAS> (223)
69408-81-7

>  <URL> (223)
http://selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
235

>  <Formula> (224)
C21H26O3

>  <MolWeight> (224)
326.42934

>  <Cat> (224)
S1368

>  <Name> (224)
Acitretin

>  <Synonyms> (224)
Etretin, RO 10-1670

>  <Target> (224)
Retinoid Receptor

>  <Form> (224)
free base

>  <CAS> (224)
55079-83-9

>  <URL> (224)
http://selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/04092413262D

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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    6.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  3  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (225)
236

>  <Formula> (225)
C21H26O2

>  <MolWeight> (225)
310.42994

>  <Cat> (225)
S1376

>  <Name> (225)
Gestodene

>  <Synonyms> (225)
SH B 331,WL 70

>  <Target> (225)
Estrogen/progestogen Receptor

>  <Form> (225)
free base

>  <CAS> (225)
60282-87-3

>  <URL> (225)
http://selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/04092413262D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9942    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    7.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  6  0  0  0
 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
  9 32  1  1  0  0  0
 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (226)
237

>  <Formula> (226)
C24H30O3

>  <MolWeight> (226)
366.4932

>  <Cat> (226)
S1377

>  <Name> (226)
Drospirenone

>  <Synonyms> (226)
ZK 3059

>  <Target> (226)
Estrogen/progestogen Receptor

>  <Form> (226)
free base

>  <CAS> (226)
67392-87-4

>  <URL> (226)
http://selleckchem.com/products/Drospirenone.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04092413262D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (227)
238

>  <Formula> (227)
C37H48N4O5

>  <MolWeight> (227)
628.80082

>  <Cat> (227)
S1380

>  <Name> (227)
Lopinavir (ABT-378)

>  <Synonyms> (227)
ABT-378

>  <Target> (227)
COVID-19,HIV Protease

>  <Form> (227)
free base

>  <CAS> (227)
192725-17-0

>  <URL> (227)
http://selleckchem.com/products/Lopinavir.html

$$$$
Mianserin hydrochloride.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611    2.7824    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3135    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    5.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    4.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598    1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484    6.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    6.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7178    2.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (228)
240

>  <Formula> (228)
C18H21ClN2

>  <MolWeight> (228)
300.82574

>  <Cat> (228)
S1382

>  <Name> (228)
Mianserin HCl

>  <Synonyms> (228)
Bolvidon, Norval, Tolvon,ORG GB-94 HCl,Mianserin hydrochloride

>  <Target> (228)
Histamine Receptor

>  <Form> (228)
Hydrochloride

>  <CAS> (228)
21535-47-7

>  <URL> (228)
http://selleckchem.com/products/mianserin-hydrochloride.html

$$$$
Mosapride citrate.cdx
csChFnd80/04092413262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (229)
241

>  <Formula> (229)
C27H33ClFN3O10

>  <MolWeight> (229)
614.0164232

>  <Cat> (229)
S1385

>  <Name> (229)
Mosapride Citrate

>  <Synonyms> (229)
TAK-370, AS-4370, Gasmotin

>  <Target> (229)
5-HT Receptor

>  <Form> (229)
Citrate

>  <CAS> (229)
112885-42-4

>  <URL> (229)
http://selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (230)
242

>  <Formula> (230)
C21H25N5O8S2

>  <MolWeight> (230)
539.5819

>  <Cat> (230)
S1386

>  <Name> (230)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (230)
Futhan, FUT-175

>  <Target> (230)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (230)
Dimesylate

>  <CAS> (230)
82956-11-4

>  <URL> (230)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/04092413262D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (231)
243

>  <Formula> (231)
C24H30Cl2N2O3

>  <MolWeight> (231)
465.4126

>  <Cat> (231)
S1387

>  <Name> (231)
Naftopidil DiHCl

>  <Synonyms> (231)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (231)
Adrenergic Receptor

>  <Form> (231)
Dihydrochloride

>  <CAS> (231)
57149-08-3

>  <URL> (231)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (232)
244

>  <Formula> (232)
C17H19N3O3S

>  <MolWeight> (232)
345.41606

>  <Cat> (232)
S1389

>  <Name> (232)
Omeprazole

>  <Synonyms> (232)
N/A

>  <Target> (232)
ATPase,Autophagy,Proton Pump

>  <Form> (232)
free base

>  <CAS> (232)
73590-58-6

>  <URL> (232)
http://selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9716    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    5.0174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3258    4.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    6.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    6.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098    5.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    5.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731    7.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    5.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (233)
245

>  <Formula> (233)
C18H20ClN3O

>  <MolWeight> (233)
329.8239

>  <Cat> (233)
S1390

>  <Name> (233)
Ondansetron HCl

>  <Synonyms> (233)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (233)
5-HT Receptor

>  <Form> (233)
Hydrochloride

>  <CAS> (233)
99614-01-4

>  <URL> (233)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pelitinib.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (234)
246

>  <Formula> (234)
C24H23ClFN5O2

>  <MolWeight> (234)
467.9231232

>  <Cat> (234)
S1392

>  <Name> (234)
Pelitinib (EKB-569)

>  <Synonyms> (234)
N/A

>  <Target> (234)
EGFR,MEK,Src

>  <Form> (234)
free base

>  <CAS> (234)
257933-82-7

>  <URL> (234)
http://selleckchem.com/products/Pelitinib.html

$$$$
Pizotifen malate.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (235)
247

>  <Formula> (235)
C23H27NO5S

>  <MolWeight> (235)
429.52918

>  <Cat> (235)
S1394

>  <Name> (235)
Pizotifen Malate

>  <Synonyms> (235)
Sandomigran, pizotyline,BC-105

>  <Target> (235)
5-HT Receptor

>  <Form> (235)
Malate

>  <CAS> (235)
5189-11-7

>  <URL> (235)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (236)
248

>  <Formula> (236)
C14H12O3

>  <MolWeight> (236)
228.24328

>  <Cat> (236)
S1396

>  <Name> (236)
Resveratrol (SRT501)

>  <Synonyms> (236)
trans-Resveratrol,SRT501

>  <Target> (236)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (236)
free base

>  <CAS> (236)
501-36-0

>  <URL> (236)
http://selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (237)
249

>  <Formula> (237)
C32H53BrN2O4

>  <MolWeight> (237)
609.67822

>  <Cat> (237)
S1397

>  <Name> (237)
Rocuronium Bromide

>  <Synonyms> (237)
ORG 9426

>  <Target> (237)
AChR

>  <Form> (237)
Bromide

>  <CAS> (237)
119302-91-9

>  <URL> (237)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (238)
250

>  <Formula> (238)
C23H34N5O14P

>  <MolWeight> (238)
635.514921

>  <Cat> (238)
S1400

>  <Name> (238)
Tenofovir (GS 1278) Disoproxil Fumarate

>  <Synonyms> (238)
Tenofovir DF,GS-1278 Disoproxil Fumarate

>  <Target> (238)
HIV,Reverse Transcriptase

>  <Form> (238)
Fumarate

>  <CAS> (238)
202138-50-9

>  <URL> (238)
http://selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (239)
251

>  <Formula> (239)
C9H14N5O4P

>  <MolWeight> (239)
287.212321

>  <Cat> (239)
S1401

>  <Name> (239)
Tenofovir

>  <Synonyms> (239)
GS-1278

>  <Target> (239)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (239)
free base

>  <CAS> (239)
147127-20-6

>  <URL> (239)
http://selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (240)
252

>  <Formula> (240)
C20H19BrN4O3

>  <MolWeight> (240)
443.29386

>  <Cat> (240)
S1130

>  <Name> (240)
Sepantronium Bromide

>  <Synonyms> (240)
YM155

>  <Target> (240)
Autophagy,IAP,Survivin

>  <Form> (240)
Bromide

>  <CAS> (240)
781661-94-7

>  <URL> (240)
http://selleckchem.com/products/YM155.html

$$$$
Trilostane.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (241)
254

>  <Formula> (241)
C20H27NO3

>  <MolWeight> (241)
329.43328

>  <Cat> (241)
S1404

>  <Name> (241)
Trilostane

>  <Synonyms> (241)
WIN 24540

>  <Target> (241)
Dehydrogenase

>  <Form> (241)
free base

>  <CAS> (241)
13647-35-3

>  <URL> (241)
http://selleckchem.com/products/Trilostane.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (242)
255

>  <Formula> (242)
C34H57BrN2O4

>  <MolWeight> (242)
637.73138

>  <Cat> (242)
S1405

>  <Name> (242)
Vecuronium Bromide

>  <Synonyms> (242)
ORG NC45

>  <Target> (242)
AChR

>  <Form> (242)
Bromide

>  <CAS> (242)
50700-72-6

>  <URL> (242)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
bimatoprost.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (243)
256

>  <Formula> (243)
C25H37NO4

>  <MolWeight> (243)
415.56558

>  <Cat> (243)
S1407

>  <Name> (243)
Bimatoprost

>  <Synonyms> (243)
AGN 192024

>  <Target> (243)
Prostaglandin Receptor

>  <Form> (243)
free base

>  <CAS> (243)
155206-00-1

>  <URL> (243)
http://selleckchem.com/products/Bimatoprost.html

$$$$
Alfuzosin HCl.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (244)
258

>  <Formula> (244)
C19H28ClN5O4

>  <MolWeight> (244)
425.90972

>  <Cat> (244)
S1409

>  <Name> (244)
Alfuzosin HCl

>  <Synonyms> (244)
SL 77499 HCl

>  <Target> (244)
Adrenergic Receptor

>  <Form> (244)
Hydrochloride

>  <CAS> (244)
81403-68-1

>  <URL> (244)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/04092413262D

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    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (245)
259

>  <Formula> (245)
C16H18ClNO6S2

>  <MolWeight> (245)
419.90022

>  <Cat> (245)
S1415

>  <Name> (245)
Clopidogrel (SR-25990C) Bisulfate

>  <Synonyms> (245)
SR-25990C, Clopidogrel hydrogen sulfate, Iscover, Plavix

>  <Target> (245)
P2 Receptor

>  <Form> (245)
Bisulfate

>  <CAS> (245)
120202-66-6

>  <URL> (245)
http://selleckchem.com/products/Clopidogrel-bisulfate.html

$$$$
Droxinostat.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (246)
261

>  <Formula> (246)
C11H14ClNO3

>  <MolWeight> (246)
243.68676

>  <Cat> (246)
S1422

>  <Name> (246)
Droxinostat

>  <Synonyms> (246)
NS 41080

>  <Target> (246)
HDAC

>  <Form> (246)
free base

>  <CAS> (246)
99873-43-5

>  <URL> (246)
http://selleckchem.com/products/Droxinostat.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (247)
262

>  <Formula> (247)
C24H35Cl2N3O4

>  <MolWeight> (247)
500.4584

>  <Cat> (247)
S1425

>  <Name> (247)
Ranolazine 2HCl

>  <Synonyms> (247)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (247)
Calcium Channel

>  <Form> (247)
Dihydrochloride

>  <CAS> (247)
95635-56-6

>  <URL> (247)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (248)
263

>  <Formula> (248)
C27H36N2O4

>  <MolWeight> (248)
452.58574

>  <Cat> (248)
S1426

>  <Name> (248)
Repaglinide

>  <Synonyms> (248)
AG-EE 623 ZW

>  <Target> (248)
Potassium Channel

>  <Form> (248)
free base

>  <CAS> (248)
135062-02-1

>  <URL> (248)
http://selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (249)
264

>  <Formula> (249)
C16H21NO3

>  <MolWeight> (249)
275.34284

>  <Cat> (249)
S1430

>  <Name> (249)
Rolipram (ZK-62711)

>  <Synonyms> (249)
ZK-62711, SB 95952

>  <Target> (249)
PDE

>  <Form> (249)
free base

>  <CAS> (249)
61413-54-5

>  <URL> (249)
http://selleckchem.com/products/Rolipram.html

$$$$
A 922500.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8785    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0112    4.7670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3012    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6281    6.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644    7.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (250)
265

>  <Formula> (250)
C26H24N2O4

>  <MolWeight> (250)
428.47976

>  <Cat> (250)
S2674

>  <Name> (250)
A922500

>  <Synonyms> (250)
DGAT-1 Inhibitor 4a

>  <Target> (250)
Acyltransferase,Transferase

>  <Form> (250)
free base

>  <CAS> (250)
959122-11-3

>  <URL> (250)
http://selleckchem.com/products/a-922500.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04092413262D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (251)
266

>  <Formula> (251)
C28H38N6O11S

>  <MolWeight> (251)
666.69992

>  <Cat> (251)
S1431

>  <Name> (251)
Sildenafil Citrate

>  <Synonyms> (251)
N/A

>  <Target> (251)
PDE

>  <Form> (251)
Citrate

>  <CAS> (251)
171599-83-0

>  <URL> (251)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/04092413262D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (252)
267

>  <Formula> (252)
C18H27N3O6S

>  <MolWeight> (252)
413.48848

>  <Cat> (252)
S1432

>  <Name> (252)
Sumatriptan Succinate

>  <Synonyms> (252)
GR 43175

>  <Target> (252)
5-HT Receptor

>  <Form> (252)
Succinate

>  <CAS> (252)
103628-48-4

>  <URL> (252)
http://selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (253)
268

>  <Formula> (253)
C12H21NO8S

>  <MolWeight> (253)
339.36204

>  <Cat> (253)
S1438

>  <Name> (253)
Topiramate

>  <Synonyms> (253)
MCN 4853, RWJ 17021

>  <Target> (253)
Carbonic Anhydrase

>  <Form> (253)
free base

>  <CAS> (253)
97240-79-4

>  <URL> (253)
http://selleckchem.com/products/Topiramate.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (254)
270

>  <Formula> (254)
C17H28ClNO2

>  <MolWeight> (254)
313.86272

>  <Cat> (254)
S1441

>  <Name> (254)
Venlafaxine HCl

>  <Synonyms> (254)
Wy 453 HCl

>  <Target> (254)
Serotonin Transporter

>  <Form> (254)
Hydrochloride

>  <CAS> (254)
99300-78-4

>  <URL> (254)
http://selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (255)
271

>  <Formula> (255)
C16H14F3N5O

>  <MolWeight> (255)
349.3104696

>  <Cat> (255)
S1442

>  <Name> (255)
Voriconazole (UK-109496)

>  <Synonyms> (255)
Vfend,UK-109496

>  <Target> (255)
Fungal,P450 (e.g. CYP17)

>  <Form> (255)
free base

>  <CAS> (255)
137234-62-9

>  <URL> (255)
http://selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (256)
272

>  <Formula> (256)
C11H12N2O2S

>  <MolWeight> (256)
236.29018

>  <Cat> (256)
S1443

>  <Name> (256)
Zileuton (A-64077)

>  <Synonyms> (256)
A-64077, Abbott 64077, ZYFLO

>  <Target> (256)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (256)
free base

>  <CAS> (256)
111406-87-2

>  <URL> (256)
http://selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (257)
273

>  <Formula> (257)
C21H22Cl2N4OS

>  <MolWeight> (257)
449.39658

>  <Cat> (257)
S1444

>  <Name> (257)
Ziprasidone HCl

>  <Synonyms> (257)
CP-88059

>  <Target> (257)
5-HT Receptor,Dopamine Receptor

>  <Form> (257)
Hydrochloride

>  <CAS> (257)
122883-93-6

>  <URL> (257)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (258)
274

>  <Formula> (258)
C8H8N2O3S

>  <MolWeight> (258)
212.22572

>  <Cat> (258)
S1445

>  <Name> (258)
Zonisamide

>  <Synonyms> (258)
Zonegran,CI-912,AD 810

>  <Target> (258)
Sodium Channel

>  <Form> (258)
free base

>  <CAS> (258)
68291-97-4

>  <URL> (258)
http://selleckchem.com/products/Zonisamide.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/04092413262D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (259)
275

>  <Formula> (259)
C31H31ClFN7O2

>  <MolWeight> (259)
588.0749432

>  <Cat> (259)
S1451

>  <Name> (259)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (259)
N/A

>  <Target> (259)
Apoptosis related,Aurora Kinase

>  <Form> (259)
free base

>  <CAS> (259)
1158838-45-9

>  <URL> (259)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (260)
276

>  <Formula> (260)
C30H33ClN4O2

>  <MolWeight> (260)
517.06162

>  <Cat> (260)
S1452

>  <Name> (260)
Ispinesib (SB-715992)

>  <Synonyms> (260)
CK0238273

>  <Target> (260)
Apoptosis related,Kinesin

>  <Form> (260)
free base

>  <CAS> (260)
336113-53-2

>  <URL> (260)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (261)
277

>  <Formula> (261)
C27H22Cl2N4O

>  <MolWeight> (261)
489.39578

>  <Cat> (261)
S1453

>  <Name> (261)
Tipifarnib (R115777)

>  <Synonyms> (261)
IND 58359

>  <Target> (261)
FTase,Transferase

>  <Form> (261)
free base

>  <CAS> (261)
192185-72-1

>  <URL> (261)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 12  7  1  0  0  0  0
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  4 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 22  1  0  0  0  0
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 24 19  1  0  0  0  0
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Aurora Kinase

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398493-79-3

>  <URL> (262)
http://selleckchem.com/products/PHA-680632.html

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SB-207499

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PDE

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free base

>  <CAS> (263)
153259-65-5

>  <URL> (263)
http://selleckchem.com/products/Cilomilast(SB-207499).html

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untitled.cdx
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280

>  <Formula> (264)
C19H16N6O4S

>  <MolWeight> (264)
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>  <Cat> (264)
S1456

>  <Name> (264)
Zibotentan (ZD4054)

>  <Synonyms> (264)
N/A

>  <Target> (264)
Endothelin Receptor

>  <Form> (264)
free base

>  <CAS> (264)
186497-07-4

>  <URL> (264)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Thiazovivin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (265)
281

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C15H13N5OS

>  <MolWeight> (265)
311.36162

>  <Cat> (265)
S1459

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Thiazovivin

>  <Synonyms> (265)
N/A

>  <Target> (265)
ROCK

>  <Form> (265)
free base

>  <CAS> (265)
1226056-71-8

>  <URL> (265)
http://selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
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>  <Target> (266)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (266)
free base

>  <CAS> (266)
129-56-6

>  <URL> (266)
http://selleckchem.com/products/SP600125.html

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M  END
>  <Mol_ID> (267)
283

>  <Formula> (267)
C19H16N2O5

>  <MolWeight> (267)
352.34074

>  <Cat> (267)
S1007

>  <Name> (267)
Roxadustat (FG-4592)

>  <Synonyms> (267)
ASP1517

>  <Target> (267)
Ferroptosis,HIF

>  <Form> (267)
free base

>  <CAS> (267)
808118-40-3

>  <URL> (267)
http://selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/04092413262D

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    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (268)
284

>  <Formula> (268)
C27H44O3

>  <MolWeight> (268)
416.63646

>  <Cat> (268)
S1466

>  <Name> (268)
Calcitriol (RO215535)

>  <Synonyms> (268)
RO215535, Topitriol, 1,25-Dihydroxyvitamin D3

>  <Target> (268)
Vitamin

>  <Form> (268)
Free Base

>  <CAS> (268)
32222-06-3

>  <URL> (268)
http://selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (269)
285

>  <Formula> (269)
C28H44O2

>  <MolWeight> (269)
412.64776

>  <Cat> (269)
S1467

>  <Name> (269)
Doxercalciferol

>  <Synonyms> (269)
1¦Á-hydroxyvitamin D2

>  <Target> (269)
Vitamin

>  <Form> (269)
free base

>  <CAS> (269)
54573-75-0

>  <URL> (269)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (270)
286

>  <Formula> (270)
C27H44O2

>  <MolWeight> (270)
400.63706

>  <Cat> (270)
S1468

>  <Name> (270)
Alfacalcidol

>  <Synonyms> (270)
1-hydroxycholecalciferol

>  <Target> (270)
Vitamin

>  <Form> (270)
free base

>  <CAS> (270)
41294-56-8

>  <URL> (270)
http://selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (271)
287

>  <Formula> (271)
C21H25ClFN3O4

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Moxifloxacin (BAY12-8039) HCl

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Avelox, Avalox,BAY12-8039 HCl

>  <Target> (271)
Topoisomerase

>  <Form> (271)
Hydrochloride

>  <CAS> (271)
186826-86-8

>  <URL> (271)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
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Orantinib (SU6668)

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TSU-68

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PDGFR

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free base

>  <CAS> (272)
252916-29-3

>  <URL> (272)
http://selleckchem.com/products/TSU-68(SU6668).html

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290

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S1472

>  <Name> (273)
Safinamide Mesylate

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PNU-151774E,FCE28073

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MAO

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Mesylate

>  <CAS> (273)
202825-46-5

>  <URL> (273)
http://selleckchem.com/products/Safinamide-mesilate.html

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GSK429286A

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RHO-15

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ROCK

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free base

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864082-47-3

>  <URL> (274)
http://selleckchem.com/products/GSK429286A.html

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1236699-92-5

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C21H21N5

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N/A

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TGF-beta/Smad

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free base

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356559-20-1

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Lomibuvir (VX-222)

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VCH-222

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HCV Protease

>  <Form> (277)
free base

>  <CAS> (277)
1026785-59-0

>  <URL> (277)
http://selleckchem.com/products/VX-222.html

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295

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Zosuquidar (LY335979) 3HCl

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RS 33295-198 (D06387) 3HCl

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P-gp

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167465-36-3

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>  <Mol_ID> (279)
296

>  <Formula> (279)
C40H50N8O6

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>  <Name> (279)
Daclatasvir (BMS-790052)

>  <Synonyms> (279)
EBP883

>  <Target> (279)
HCV Protease

>  <Form> (279)
free base

>  <CAS> (279)
1009119-64-5

>  <URL> (279)
http://selleckchem.com/products/BMS-790052.html

$$$$
Iloperidone.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (280)
297

>  <Formula> (280)
C24H27FN2O4

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>  <Cat> (280)
S1483

>  <Name> (280)
Iloperidone

>  <Synonyms> (280)
HP873

>  <Target> (280)
5-HT Receptor

>  <Form> (280)
free base

>  <CAS> (280)
133454-47-4

>  <URL> (280)
http://selleckchem.com/products/Iloperidone(Fanapt).html

$$$$
MC-1568.cdx
csChFnd80/04092413262D

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298

>  <Formula> (281)
C17H15FN2O3

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S1484

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MC1568

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N/A

>  <Target> (281)
HDAC

>  <Form> (281)
free base

>  <CAS> (281)
852475-26-4

>  <URL> (281)
http://selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
csChFnd80/04092413262D

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C22H20N2O5S

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HMN-214

>  <Synonyms> (282)
N/A

>  <Target> (282)
PLK

>  <Form> (282)
free base

>  <CAS> (282)
173529-46-9

>  <URL> (282)
http://selleckchem.com/products/HMN-214.html

$$$$
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csChFnd80/04092413262D

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N/A

>  <Target> (283)
EGFR,HER2,VEGFR

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free base

>  <CAS> (283)
497839-62-0

>  <URL> (283)
http://selleckchem.com/products/AEE788.html

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    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3341    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
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  3 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (284)
301

>  <Formula> (284)
C19H31N5O2

>  <MolWeight> (284)
361.48174

>  <Cat> (284)
S1487

>  <Name> (284)
PHA-793887

>  <Synonyms> (284)
N/A

>  <Target> (284)
Apoptosis related,CDK

>  <Form> (284)
free base

>  <CAS> (284)
718630-59-2

>  <URL> (284)
http://selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (285)
302

>  <Formula> (285)
C17H26ClN3O2S

>  <MolWeight> (285)
371.92524

>  <Cat> (285)
S1488

>  <Name> (285)
Naratriptan HCl

>  <Synonyms> (285)
N/A

>  <Target> (285)
5-HT Receptor

>  <Form> (285)
Hydrochloride

>  <CAS> (285)
143388-64-1

>  <URL> (285)
http://selleckchem.com/products/Naratriptan(Amerge).html

$$$$

csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (286)
303

>  <Formula> (286)
C14H16ClN3O4S2

>  <MolWeight> (286)
389.87754

>  <Cat> (286)
S1489

>  <Name> (286)
PIK-93

>  <Synonyms> (286)
N/A

>  <Target> (286)
PI4K

>  <Form> (286)
free base

>  <CAS> (286)
593960-11-3

>  <URL> (286)
http://selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (287)
304

>  <Formula> (287)
C29H27F3N6O

>  <MolWeight> (287)
532.5594896

>  <Cat> (287)
S1490

>  <Name> (287)
Ponatinib (AP24534)

>  <Synonyms> (287)
AP24534

>  <Target> (287)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (287)
free base

>  <CAS> (287)
943319-70-8

>  <URL> (287)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (288)
305

>  <Formula> (288)
C10H12FN5O4

>  <MolWeight> (288)
285.2317832

>  <Cat> (288)
S1491

>  <Name> (288)
Fludarabine (NSC 118218)

>  <Synonyms> (288)
FaraA, Fludarabinum, NSC 118218

>  <Target> (288)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (288)
Free Base

>  <CAS> (288)
21679-14-1

>  <URL> (288)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (289)
306

>  <Formula> (289)
C22H29FO5

>  <MolWeight> (289)
392.4610632

>  <Cat> (289)
S1500

>  <Name> (289)
Betamethasone

>  <Synonyms> (289)
NSC-39470, SCH-4831

>  <Target> (289)
Glucocorticoid Receptor

>  <Form> (289)
Free Base

>  <CAS> (289)
378-44-9

>  <URL> (289)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (290)
307

>  <Formula> (290)
C23H31NO7

>  <MolWeight> (290)
433.49474

>  <Cat> (290)
S1501

>  <Name> (290)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (290)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (290)
Apoptosis related,Dehydrogenase

>  <Form> (290)
free base

>  <CAS> (290)
128794-94-5

>  <URL> (290)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (291)
308

>  <Formula> (291)
C10H14N4O4

>  <MolWeight> (291)
254.24256

>  <Cat> (291)
S1504

>  <Name> (291)
Dyphylline

>  <Synonyms> (291)
Diprophylline

>  <Target> (291)
PDE

>  <Form> (291)
free base

>  <CAS> (291)
479-18-5

>  <URL> (291)
http://selleckchem.com/products/Dyphylline(Dilor).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/04092413262D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (292)
310

>  <Formula> (292)
C22H19N3O4

>  <MolWeight> (292)
389.40396

>  <Cat> (292)
S1512

>  <Name> (292)
Tadalafil (IC351)

>  <Synonyms> (292)
IC351

>  <Target> (292)
PDE

>  <Form> (292)
free base

>  <CAS> (292)
171596-29-5

>  <URL> (292)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/04092413262D

 85 85  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7716    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    8.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   11.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (293)
311

>  <Formula> (293)
C62H111N11O12

>  <MolWeight> (293)
1202.61124

>  <Cat> (293)
S1514

>  <Name> (293)
Cyclosporine

>  <Synonyms> (293)
Neoral

>  <Target> (293)
Immunology & Inflammation related,phosphatase

>  <Form> (293)
free base

>  <CAS> (293)
79217-60-0

>  <URL> (293)
http://selleckchem.com/products/Cyclosporine.html

$$$$
SB 939.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (294)
312

>  <Formula> (294)
C20H30N4O2

>  <MolWeight> (294)
358.4778

>  <Cat> (294)
S1515

>  <Name> (294)
Pracinostat (SB939)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Apoptosis related,HDAC

>  <Form> (294)
free base

>  <CAS> (294)
929016-96-6

>  <URL> (294)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (295)
313

>  <Formula> (295)
C24H22O6

>  <MolWeight> (295)
406.42788

>  <Cat> (295)
S2238

>  <Name> (295)
Palomid 529 (P529)

>  <Synonyms> (295)
SG 00529

>  <Target> (295)
mTOR

>  <Form> (295)
free base

>  <CAS> (295)
914913-88-5

>  <URL> (295)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
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Voxtalisib (XL765) Analogue

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mTOR,PI3K

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free base

>  <CAS> (296)
1349796-36-6

>  <URL> (296)
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>  <Target> (297)
Apoptosis related,CDK,GSK-3

>  <Form> (297)
Free Base

>  <CAS> (297)
844442-38-2

>  <URL> (297)
http://selleckchem.com/products/AT7519.html

$$$$
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Wee1

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free base

>  <CAS> (298)
955365-80-7

>  <URL> (298)
http://selleckchem.com/products/MK-1775.html

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M  END
>  <Mol_ID> (299)
317

>  <Formula> (299)
C29H32N6O4S

>  <MolWeight> (299)
560.66718

>  <Cat> (299)
S1526

>  <Name> (299)
Quizartinib (AC220)

>  <Synonyms> (299)
N/A

>  <Target> (299)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (299)
free base

>  <CAS> (299)
950769-58-1

>  <URL> (299)
http://selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (300)
318

>  <Formula> (300)
C10H8N2O2S2Zn

>  <MolWeight> (300)
317.70272

>  <Cat> (300)
S4075

>  <Name> (300)
Zinc Pyrithione

>  <Synonyms> (300)
OM-1563

>  <Target> (300)
Fungal,Proton Pump

>  <Form> (300)
free base

>  <CAS> (300)
13463-41-7

>  <URL> (300)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
A-966492.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (301)
319

>  <Formula> (301)
C18H17FN4O

>  <MolWeight> (301)
324.3521832

>  <Cat> (301)
S2197

>  <Name> (301)
A-966492

>  <Synonyms> (301)
N/A

>  <Target> (301)
PARP

>  <Form> (301)
free base

>  <CAS> (301)
934162-61-5

>  <URL> (301)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (302)
320

>  <Formula> (302)
C29H32N4O3S

>  <MolWeight> (302)
516.65438

>  <Cat> (302)
S1529

>  <Name> (302)
Hesperadin

>  <Synonyms> (302)
N/A

>  <Target> (302)
Aurora Kinase

>  <Form> (302)
free base

>  <CAS> (302)
422513-13-1

>  <URL> (302)
http://selleckchem.com/products/Hesperadin.html

$$$$
BIX02188.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (303)
321

>  <Formula> (303)
C26H26N4O2

>  <MolWeight> (303)
426.51024

>  <Cat> (303)
S1530

>  <Name> (303)
BIX 02188

>  <Synonyms> (303)
N/A

>  <Target> (303)
MEK

>  <Form> (303)
free base

>  <CAS> (303)
1094614-84-2

>  <URL> (303)
http://selleckchem.com/products/BIX-02188.html

$$$$
BIX02189.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (304)
322

>  <Formula> (304)
C27H28N4O2

>  <MolWeight> (304)
440.53682

>  <Cat> (304)
S1531

>  <Name> (304)
BIX 02189

>  <Synonyms> (304)
N/A

>  <Target> (304)
ERK,MEK

>  <Form> (304)
free base

>  <CAS> (304)
1094614-85-3

>  <URL> (304)
http://selleckchem.com/products/BIX-02189.html

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (305)
323

>  <Formula> (305)
C15H23ClN2O

>  <MolWeight> (305)
282.80892

>  <Cat> (305)
S3140

>  <Name> (305)
Milnacipran HCl

>  <Synonyms> (305)
N/A

>  <Target> (305)
Serotonin Transporter

>  <Form> (305)
HCl

>  <CAS> (305)
101152-94-7

>  <URL> (305)
http://selleckchem.com/products/milnacipran-hydrochloride.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
324

>  <Formula> (306)
C28H31BrN2O2

>  <MolWeight> (306)
507.46194

>  <Cat> (306)
S3144

>  <Name> (306)
Darifenacin HBr

>  <Synonyms> (306)
UK-88525

>  <Target> (306)
AChR

>  <Form> (306)
HBr

>  <CAS> (306)
133099-07-7

>  <URL> (306)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
AZD7762.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (307)
326

>  <Formula> (307)
C17H19FN4O2S

>  <MolWeight> (307)
362.4217632

>  <Cat> (307)
S1532

>  <Name> (307)
AZD7762

>  <Synonyms> (307)
N/A

>  <Target> (307)
Chk

>  <Form> (307)
free base

>  <CAS> (307)
860352-01-8

>  <URL> (307)
http://selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/04092413262D

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  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (308)
327

>  <Formula> (308)
C22H23FN6O5

>  <MolWeight> (308)
470.4536232

>  <Cat> (308)
S1533

>  <Name> (308)
R406 (free base)

>  <Synonyms> (308)
N/A

>  <Target> (308)
Apoptosis related,FLT3,Syk

>  <Form> (308)
free base

>  <CAS> (308)
841290-80-0

>  <URL> (308)
http://selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/04092413262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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  3 18  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (309)
328

>  <Formula> (309)
C17H14O4

>  <MolWeight> (309)
282.29066

>  <Cat> (309)
S1537

>  <Name> (309)
Vadimezan (ASA404)

>  <Synonyms> (309)
NSC 640488, DMXAA

>  <Target> (309)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (309)
free base

>  <CAS> (309)
117570-53-3

>  <URL> (309)
http://selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (310)
329

>  <Formula> (310)
C16H16N2O3S

>  <MolWeight> (310)
316.37484

>  <Cat> (310)
S1547

>  <Name> (310)
Febuxostat

>  <Synonyms> (310)
TMX 67, TEI-6720

>  <Target> (310)
ROS

>  <Form> (310)
free base

>  <CAS> (310)
144060-53-7

>  <URL> (310)
http://selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (311)
330

>  <Formula> (311)
C21H25ClO6

>  <MolWeight> (311)
408.8726

>  <Cat> (311)
S1548

>  <Name> (311)
Dapagliflozin (BMS-512148)

>  <Synonyms> (311)
BMS-512148

>  <Target> (311)
SGLT

>  <Form> (311)
free base

>  <CAS> (311)
461432-26-8

>  <URL> (311)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (312)
331

>  <Formula> (312)
C19H18N4O2

>  <MolWeight> (312)
334.37182

>  <Cat> (312)
S1550

>  <Name> (312)
Pimobendan

>  <Synonyms> (312)
UD-CG 115 BS

>  <Target> (312)
PDE

>  <Form> (312)
free base

>  <CAS> (312)
74150-27-9

>  <URL> (312)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (313)
333

>  <Formula> (313)
C22H25Cl2N3O

>  <MolWeight> (313)
418.3594

>  <Cat> (313)
S2552

>  <Name> (313)
Azelastine HCl

>  <Synonyms> (313)
N/A

>  <Target> (313)
Histamine Receptor

>  <Form> (313)
Hydrochloride

>  <CAS> (313)
79307-93-0

>  <URL> (313)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (314)
334

>  <Formula> (314)
C38H69NO13

>  <MolWeight> (314)
747.95336

>  <Cat> (314)
S2555

>  <Name> (314)
Clarithromycin

>  <Synonyms> (314)
A-56268

>  <Target> (314)
P450 (e.g. CYP17)

>  <Form> (314)
free base

>  <CAS> (314)
81103-11-9

>  <URL> (314)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (315)
335

>  <Formula> (315)
C25H31N5O4

>  <MolWeight> (315)
465.54474

>  <Cat> (315)
S1555

>  <Name> (315)
AZD8055

>  <Synonyms> (315)
N/A

>  <Target> (315)
Apoptosis related,Autophagy,mTOR

>  <Form> (315)
free base

>  <CAS> (315)
1009298-09-2

>  <URL> (315)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (316)
336

>  <Formula> (316)
C13H13ClN2O

>  <MolWeight> (316)
248.70812

>  <Cat> (316)
S1541

>  <Name> (316)
Selisistat (EX 527)

>  <Synonyms> (316)
SEN0014196

>  <Target> (316)
Sirtuin

>  <Form> (316)
free base

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857531-00-1

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M  END
>  <Mol_ID> (321)
342

>  <Formula> (321)
C24H18F2N2O5

>  <MolWeight> (321)
452.4069264

>  <Cat> (321)
S1565

>  <Name> (321)
Lumacaftor (VX-809)

>  <Synonyms> (321)
VRT 826809

>  <Target> (321)
CFTR

>  <Form> (321)
free base

>  <CAS> (321)
936727-05-8

>  <URL> (321)
http://selleckchem.com/products/VX-809.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (322)
343

>  <Formula> (322)
C13H11N3O4

>  <MolWeight> (322)
273.24414

>  <Cat> (322)
S1567

>  <Name> (322)
Pomalidomide (CC-4047)

>  <Synonyms> (322)
CC-4047

>  <Target> (322)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (322)
free base

>  <CAS> (322)
19171-19-8

>  <URL> (322)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (323)
344

>  <Formula> (323)
C16H13BrF3IN2O4

>  <MolWeight> (323)
561.0890996

>  <Cat> (323)
S1568

>  <Name> (323)
PD318088

>  <Synonyms> (323)
N/A

>  <Target> (323)
MEK

>  <Form> (323)
free base

>  <CAS> (323)
391210-00-7

>  <URL> (323)
http://selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (324)
345

>  <Formula> (324)
C21H21NO2S

>  <MolWeight> (324)
351.46194

>  <Cat> (324)
S1569

>  <Name> (324)
Tazarotene

>  <Synonyms> (324)
AGN190168

>  <Target> (324)
Retinoid Receptor

>  <Form> (324)
free base

>  <CAS> (324)
118292-40-3

>  <URL> (324)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/04092413262D

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  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  6  1  0  0  0  0
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 14  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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 17 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (325)
346

>  <Formula> (325)
C30H33N3O5S

>  <MolWeight> (325)
547.66512

>  <Cat> (325)
S1570

>  <Name> (325)
KU-60019

>  <Synonyms> (325)
N/A

>  <Target> (325)
ATM/ATR

>  <Form> (325)
free base

>  <CAS> (325)
925701-49-1

>  <URL> (325)
http://selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   12.0907    5.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8741   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (326)
347

>  <Formula> (326)
C22H33ClN6

>  <MolWeight> (326)
416.99062

>  <Cat> (326)
S1572

>  <Name> (326)
BS-181 HCl

>  <Synonyms> (326)
N/A

>  <Target> (326)
CDK

>  <Form> (326)
Hydrochloride

>  <CAS> (326)
1397219-81-6

>  <URL> (326)
http://selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (327)
348

>  <Formula> (327)
C14H18ClN3O2S

>  <MolWeight> (327)
327.82962

>  <Cat> (327)
S1573

>  <Name> (327)
Fasudil (HA-1077) HCl

>  <Synonyms> (327)
AT-877,HA-1077 HCl

>  <Target> (327)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (327)
Hydrochloride

>  <CAS> (327)
105628-07-7

>  <URL> (327)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  4  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (328)
349

>  <Formula> (328)
C31H37N5O3

>  <MolWeight> (328)
527.65718

>  <Cat> (328)
S1574

>  <Name> (328)
Doramapimod (BIRB 796)

>  <Synonyms> (328)
N/A

>  <Target> (328)
JNK,p38 MAPK,Raf,Src

>  <Form> (328)
free base

>  <CAS> (328)
285983-48-4

>  <URL> (328)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  2  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (329)
350

>  <Formula> (329)
C26H21N3O2S

>  <MolWeight> (329)
439.52884

>  <Cat> (329)
S1577

>  <Name> (329)
Tie2 kinase inhibitor

>  <Synonyms> (329)
N/A

>  <Target> (329)
Tie-2

>  <Form> (329)
free base

>  <CAS> (329)
948557-43-5

>  <URL> (329)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 14 20  1  0  0  0  0
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 23 14  1  0  0  0  0
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 27 21  1  0  0  0  0
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 28 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (330)
351

>  <Formula> (330)
C24H20N6O3

>  <MolWeight> (330)
440.454

>  <Cat> (330)
S1578

>  <Name> (330)
Candesartan (CV-11974)

>  <Synonyms> (330)
CV-11974

>  <Target> (330)
Angiotensin Receptor

>  <Form> (330)
free base

>  <CAS> (330)
139481-59-7

>  <URL> (330)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 17 19  1  0  0  0  0
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 17 25  1  1  0  0  0
M  END
>  <Mol_ID> (331)
352

>  <Formula> (331)
C21H26O2

>  <MolWeight> (331)
310.42994

>  <Cat> (331)
S3167

>  <Name> (331)
Altrenogest

>  <Synonyms> (331)
A35957, RU2267,R2267

>  <Target> (331)
Estrogen/progestogen Receptor

>  <Form> (331)
free base

>  <CAS> (331)
850-52-2

>  <URL> (331)
http://selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.3867    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6488    6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
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 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (332)
353

>  <Formula> (332)
C25H25N5O4

>  <MolWeight> (332)
459.4971

>  <Cat> (332)
S1593

>  <Name> (332)
Apixaban (BMS 562247-01)

>  <Synonyms> (332)
BMS 562247-01

>  <Target> (332)
Factor Xa

>  <Form> (332)
free base

>  <CAS> (332)
503612-47-3

>  <URL> (332)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
354

>  <Formula> (333)
C19H27N3O4

>  <MolWeight> (333)
361.43538

>  <Cat> (333)
S1594

>  <Name> (333)
Semagacestat (LY450139)

>  <Synonyms> (333)
N/A

>  <Target> (333)
Beta Amyloid,Notch,Secretase

>  <Form> (333)
free base

>  <CAS> (333)
425386-60-3

>  <URL> (333)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/04092413262D

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355

>  <Formula> (334)
C33H40N2O9

>  <MolWeight> (334)
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>  <Cat> (334)
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>  <Name> (334)
Reserpine

>  <Synonyms> (334)
N/A

>  <Target> (334)
VMAT

>  <Form> (334)
free base

>  <CAS> (334)
50-55-5

>  <URL> (334)
http://selleckchem.com/products/Reserpine.html

$$$$

csChFnd80/04092413262D

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>  <Name> (335)
NVP-BSK805 2HCl

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BSK805

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JAK

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HCl

>  <CAS> (335)
1092499-93-8 (free base)

>  <URL> (335)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/04092413262D

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357

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>  <Synonyms> (336)
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>  <Target> (336)
NKCC

>  <Form> (336)
free base

>  <CAS> (336)
54-31-9

>  <URL> (336)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (337)
360

>  <Formula> (337)
C22H25N5O2

>  <MolWeight> (337)
391.4662

>  <Cat> (337)
S1607

>  <Name> (337)
Rizatriptan Benzoate

>  <Synonyms> (337)
MK-462 Benzoate

>  <Target> (337)
5-HT Receptor

>  <Form> (337)
Benzoate

>  <CAS> (337)
145202-66-0

>  <URL> (337)
http://selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (338)
361

>  <Formula> (338)
C9H13BrN2O2

>  <MolWeight> (338)
261.11572

>  <Cat> (338)
S1608

>  <Name> (338)
Pyridostigmine Bromide

>  <Synonyms> (338)
N/A

>  <Target> (338)
AChR

>  <Form> (338)
Bromide

>  <CAS> (338)
101-26-8

>  <URL> (338)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (339)
364

>  <Formula> (339)
C29H35NO2

>  <MolWeight> (339)
429.5937

>  <Cat> (339)
S2606

>  <Name> (339)
Mifepristone (RU486)

>  <Synonyms> (339)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (339)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (339)
free base

>  <CAS> (339)
84371-65-3

>  <URL> (339)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (340)
365

>  <Formula> (340)
C8H5F3N2OS

>  <MolWeight> (340)
234.1983096

>  <Cat> (340)
S1614

>  <Name> (340)
Riluzole (PK 26124)

>  <Synonyms> (340)
RP-54274, PK 26124

>  <Target> (340)
GluR,Sodium Channel

>  <Form> (340)
free base

>  <CAS> (340)
1744-22-5

>  <URL> (340)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (341)
366

>  <Formula> (341)
C16H26O5

>  <MolWeight> (341)
298.37464

>  <Cat> (341)
S2264

>  <Name> (341)
Artemether

>  <Synonyms> (341)
SM-224, CGP 56696

>  <Target> (341)
ADC Cytotoxin,Anti-infection

>  <Form> (341)
free base

>  <CAS> (341)
71963-77-4

>  <URL> (341)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (342)
367

>  <Formula> (342)
C11H12N4O3S

>  <MolWeight> (342)
280.30298

>  <Cat> (342)
S1618

>  <Name> (342)
Sulfameter

>  <Synonyms> (342)
N/A

>  <Target> (342)
Bacterial

>  <Form> (342)
free base

>  <CAS> (342)
651-06-9

>  <URL> (342)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
Prilocaine.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (343)
368

>  <Formula> (343)
C13H20N2O

>  <MolWeight> (343)
220.3107

>  <Cat> (343)
S1619

>  <Name> (343)
Prilocaine

>  <Synonyms> (343)
NSC 40027

>  <Target> (343)
Sodium Channel

>  <Form> (343)
free base

>  <CAS> (343)
721-50-6

>  <URL> (343)
http://selleckchem.com/products/Prilocaine.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (344)
369

>  <Formula> (344)
C21H26O5

>  <MolWeight> (344)
358.42814

>  <Cat> (344)
S1622

>  <Name> (344)
Prednisone (NSC-10023)

>  <Synonyms> (344)
Adasone,NSC-10023

>  <Target> (344)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (344)
free base

>  <CAS> (344)
53-03-2

>  <URL> (344)
http://selleckchem.com/products/Prednisone.html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04092413262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (345)
370

>  <Formula> (345)
C5H9NO3S

>  <MolWeight> (345)
163.19486

>  <Cat> (345)
S1623

>  <Name> (345)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (345)
N-acetylcysteine

>  <Target> (345)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (345)
free base

>  <CAS> (345)
616-91-1

>  <URL> (345)
http://selleckchem.com/products/acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (346)
371

>  <Formula> (346)
C20H24O2

>  <MolWeight> (346)
296.40336

>  <Cat> (346)
S1625

>  <Name> (346)
Ethinyl Estradiol

>  <Synonyms> (346)
N/A

>  <Target> (346)
Estrogen/progestogen Receptor

>  <Form> (346)
free base

>  <CAS> (346)
57-63-6

>  <URL> (346)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (347)
372

>  <Formula> (347)
C14H13NaO3

>  <MolWeight> (347)
252.24099

>  <Cat> (347)
S1626

>  <Name> (347)
Naproxen Sodium

>  <Synonyms> (347)
RS-3650

>  <Target> (347)
COX

>  <Form> (347)
Sodium Salt

>  <CAS> (347)
26159-34-2

>  <URL> (347)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (348)
374

>  <Formula> (348)
C24H31FO6

>  <MolWeight> (348)
434.4977432

>  <Cat> (348)
S1628

>  <Name> (348)
Triamcinolone Acetonide

>  <Synonyms> (348)
N/A

>  <Target> (348)
Glucocorticoid Receptor

>  <Form> (348)
free base

>  <CAS> (348)
76-25-5

>  <URL> (348)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/04092413262D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (349)
375

>  <Formula> (349)
C29H53NO5

>  <MolWeight> (349)
495.73482

>  <Cat> (349)
S1629

>  <Name> (349)
Orlistat (Ro 18-0647)

>  <Synonyms> (349)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (349)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (349)
free base

>  <CAS> (349)
96829-58-2

>  <URL> (349)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04092413262D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (350)
376

>  <Formula> (350)
C5H4N4O

>  <MolWeight> (350)
136.11146

>  <Cat> (350)
S1630

>  <Name> (350)
Allopurinol

>  <Synonyms> (350)
N/A

>  <Target> (350)
ROS

>  <Form> (350)
Free Base

>  <CAS> (350)
315-30-0

>  <URL> (350)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (351)
377

>  <Formula> (351)
C5H4N4NaO+

>  <MolWeight> (351)
159.10123

>  <Cat> (351)
S1631

>  <Name> (351)
Allopurinol Sodium

>  <Synonyms> (351)
N/A

>  <Target> (351)
ROS

>  <Form> (351)
Sodium Salt

>  <CAS> (351)
17795-21-0

>  <URL> (351)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (352)
378

>  <Formula> (352)
C31H33N3O6S

>  <MolWeight> (352)
575.67522

>  <Cat> (352)
S1633

>  <Name> (352)
Zafirlukast (ICI-204219)

>  <Synonyms> (352)
ICI-204219

>  <Target> (352)
LTR

>  <Form> (352)
free base

>  <CAS> (352)
107753-78-6

>  <URL> (352)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (353)
379

>  <Formula> (353)
C13H18O2

>  <MolWeight> (353)
206.28082

>  <Cat> (353)
S1638

>  <Name> (353)
Ibuprofen (NSC 256857)

>  <Synonyms> (353)
Dolgesic,NSC 256857

>  <Target> (353)
COX

>  <Form> (353)
free base

>  <CAS> (353)
15687-27-1

>  <URL> (353)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (354)
380

>  <Formula> (354)
C12H15N3O2S

>  <MolWeight> (354)
265.3314

>  <Cat> (354)
S1640

>  <Name> (354)
Albendazole (SKF-62979)

>  <Synonyms> (354)
SKF-62979

>  <Target> (354)
ADC Cytotoxin,Microtubule Associated

>  <Form> (354)
free base

>  <CAS> (354)
54965-21-8

>  <URL> (354)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (355)
384

>  <Formula> (355)
C16H14O3

>  <MolWeight> (355)
254.28056

>  <Cat> (355)
S1645

>  <Name> (355)
Ketoprofen

>  <Synonyms> (355)
RP-19583

>  <Target> (355)
COX

>  <Form> (355)
free base

>  <CAS> (355)
22071-15-4

>  <URL> (355)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (356)
385

>  <Formula> (356)
C10H13N5O4

>  <MolWeight> (356)
267.24132

>  <Cat> (356)
S1647

>  <Name> (356)
Adenosine

>  <Synonyms> (356)
N/A

>  <Target> (356)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (356)
free base

>  <CAS> (356)
58-61-7

>  <URL> (356)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (357)
386

>  <Formula> (357)
C15H22O5

>  <MolWeight> (357)
282.33218

>  <Cat> (357)
S1282

>  <Name> (357)
Artemisinin

>  <Synonyms> (357)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (357)
ADC Cytotoxin,Anti-infection

>  <Form> (357)
free base

>  <CAS> (357)
63968-64-9

>  <URL> (357)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (358)
387

>  <Formula> (358)
C19H28O8

>  <MolWeight> (358)
384.42082

>  <Cat> (358)
S2265

>  <Name> (358)
Artesunate (WR-256283)

>  <Synonyms> (358)
WR-256283

>  <Target> (358)
ADC Cytotoxin,STAT

>  <Form> (358)
free base

>  <CAS> (358)
88495-63-0

>  <URL> (358)
http://selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/04092413262D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (359)
388

>  <Formula> (359)
C32H34O10

>  <MolWeight> (359)
578.60636

>  <Cat> (359)
S2812

>  <Name> (359)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (359)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (359)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (359)
free base

>  <CAS> (359)
866541-93-7

>  <URL> (359)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (360)
389

>  <Formula> (360)
C16H21N3O2

>  <MolWeight> (360)
287.35684

>  <Cat> (360)
S1649

>  <Name> (360)
Zolmitriptan

>  <Synonyms> (360)
BW-311C90

>  <Target> (360)
5-HT Receptor

>  <Form> (360)
free base

>  <CAS> (360)
139264-17-8

>  <URL> (360)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (361)
390

>  <Formula> (361)
C10H14N2O5

>  <MolWeight> (361)
242.22856

>  <Cat> (361)
S1651

>  <Name> (361)
Telbivudine

>  <Synonyms> (361)
NV 02B

>  <Target> (361)
Reverse Transcriptase

>  <Form> (361)
free base

>  <CAS> (361)
3424-98-4

>  <URL> (361)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (362)
391

>  <Formula> (362)
C13H12O2

>  <MolWeight> (362)
200.23318

>  <Cat> (362)
S1652

>  <Name> (362)
Monobenzone

>  <Synonyms> (362)
Benoquin

>  <Target> (362)
Tyrosinase

>  <Form> (362)
free base

>  <CAS> (362)
103-16-2

>  <URL> (362)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (363)
392

>  <Formula> (363)
C20H28O2

>  <MolWeight> (363)
300.43512

>  <Cat> (363)
S1653

>  <Name> (363)
Tretinoin (NSC 122758)

>  <Synonyms> (363)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (363)
Retinoid Receptor

>  <Form> (363)
free base

>  <CAS> (363)
302-79-4

>  <URL> (363)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (364)
394

>  <Formula> (364)
C24H21F2NO3

>  <MolWeight> (364)
409.4252464

>  <Cat> (364)
S1655

>  <Name> (364)
Ezetimibe (SCH-58235)

>  <Synonyms> (364)
SCH-58235

>  <Target> (364)
LDL

>  <Form> (364)
free base

>  <CAS> (364)
163222-33-1

>  <URL> (364)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (365)
395

>  <Formula> (365)
C19H27N3O5S2

>  <MolWeight> (365)
441.56478

>  <Cat> (365)
S1658

>  <Name> (365)
Dofetilide

>  <Synonyms> (365)
UK-68798

>  <Target> (365)
Potassium Channel

>  <Form> (365)
free base

>  <CAS> (365)
115256-11-6

>  <URL> (365)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (366)
396

>  <Formula> (366)
C19H21N3O5

>  <MolWeight> (366)
371.38714

>  <Cat> (366)
S1662

>  <Name> (366)
Isradipine

>  <Synonyms> (366)
PN 200-110

>  <Target> (366)
Calcium Channel

>  <Form> (366)
free base

>  <CAS> (366)
75695-93-1

>  <URL> (366)
http://selleckchem.com/products/Isradipine(Dynacirc).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (367)
397

>  <Formula> (367)
C18H22O2

>  <MolWeight> (367)
270.36608

>  <Cat> (367)
S1665

>  <Name> (367)
Estrone

>  <Synonyms> (367)
N/A

>  <Target> (367)
Estrogen/progestogen Receptor

>  <Form> (367)
free base

>  <CAS> (367)
53-16-7

>  <URL> (367)
http://selleckchem.com/products/Estrone.html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (368)
399

>  <Formula> (368)
C24H31ClO7

>  <MolWeight> (368)
466.95174

>  <Cat> (368)
S1669

>  <Name> (368)
Loteprednol etabonate

>  <Synonyms> (368)
N/A

>  <Target> (368)
Glucocorticoid Receptor

>  <Form> (368)
free base

>  <CAS> (368)
82034-46-6

>  <URL> (368)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
Pregnenolone.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (369)
401

>  <Formula> (369)
C21H32O2

>  <MolWeight> (369)
316.47758

>  <Cat> (369)
S1914

>  <Name> (369)
Pregnenolone

>  <Synonyms> (369)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (369)
Estrogen/progestogen Receptor

>  <Form> (369)
free base

>  <CAS> (369)
145-13-1

>  <URL> (369)
http://selleckchem.com/products/pregnenolone.html

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (370)
402

>  <Formula> (370)
C16H24N10O4

>  <MolWeight> (370)
420.42636

>  <Cat> (370)
S1673

>  <Name> (370)
Aminophylline

>  <Synonyms> (370)
Phyllocontin

>  <Target> (370)
PDE

>  <Form> (370)
Ethylenediamine

>  <CAS> (370)
317-34-0

>  <URL> (370)
http://selleckchem.com/products/Aminophylline(Truphylline).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (371)
405

>  <Formula> (371)
C10H20N2S4

>  <MolWeight> (371)
296.5392

>  <Cat> (371)
S1680

>  <Name> (371)
Disulfiram (NSC 190940)

>  <Synonyms> (371)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (371)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (371)
free base

>  <CAS> (371)
97-77-8

>  <URL> (371)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (372)
406

>  <Formula> (372)
C7H7NO3

>  <MolWeight> (372)
153.13538

>  <Cat> (372)
S1681

>  <Name> (372)
Mesalamine (5-ASA)

>  <Synonyms> (372)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (372)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (372)
free base

>  <CAS> (372)
89-57-6

>  <URL> (372)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (373)
407

>  <Formula> (373)
C20H30BrNO3

>  <MolWeight> (373)
412.3611

>  <Cat> (373)
S1683

>  <Name> (373)
Ipratropium Bromide

>  <Synonyms> (373)
N/A

>  <Target> (373)
AChR

>  <Form> (373)
Bromide

>  <CAS> (373)
22254-24-6

>  <URL> (373)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (374)
408

>  <Formula> (374)
C28H37FO7

>  <MolWeight> (374)
504.5875832

>  <Cat> (374)
S1688

>  <Name> (374)
Betamethasone Dipropionate

>  <Synonyms> (374)
SCH 11460

>  <Target> (374)
Glucocorticoid Receptor

>  <Form> (374)
Free Base

>  <CAS> (374)
5593-20-4

>  <URL> (374)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (375)
409

>  <Formula> (375)
C22H28O5

>  <MolWeight> (375)
372.45472

>  <Cat> (375)
S1689

>  <Name> (375)
Meprednisone

>  <Synonyms> (375)
NSC 527579, SCH 4358

>  <Target> (375)
Glucocorticoid Receptor

>  <Form> (375)
free base

>  <CAS> (375)
1247-42-3

>  <URL> (375)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (376)
410

>  <Formula> (376)
C27H37FO6

>  <MolWeight> (376)
476.5774832

>  <Cat> (376)
S1690

>  <Name> (376)
Betamethasone Valerate

>  <Synonyms> (376)
N/A

>  <Target> (376)
Glucocorticoid Receptor

>  <Form> (376)
free base

>  <CAS> (376)
2152-44-5

>  <URL> (376)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (377)
412

>  <Formula> (377)
C6H14O6S2

>  <MolWeight> (377)
246.30176

>  <Cat> (377)
S1692

>  <Name> (377)
Busulfan (NSC-750)

>  <Synonyms> (377)
NSC-750

>  <Target> (377)
Apoptosis related,DNA alkylator

>  <Form> (377)
free base

>  <CAS> (377)
55-98-1

>  <URL> (377)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (378)
413

>  <Formula> (378)
C9H11F2N3O4

>  <MolWeight> (378)
263.1981464

>  <Cat> (378)
S1714

>  <Name> (378)
Gemcitabine (LY-188011)

>  <Synonyms> (378)
LY-188011, NSC 613327

>  <Target> (378)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (378)
Free Base

>  <CAS> (378)
95058-81-4

>  <URL> (378)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (379)
414

>  <Formula> (379)
C15H12N2O

>  <MolWeight> (379)
236.26858

>  <Cat> (379)
S1693

>  <Name> (379)
Carbamazepine

>  <Synonyms> (379)
NSC 169864

>  <Target> (379)
Autophagy,Sodium Channel

>  <Form> (379)
free base

>  <CAS> (379)
298-46-4

>  <URL> (379)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (380)
415

>  <Formula> (380)
C21H30O5

>  <MolWeight> (380)
362.4599

>  <Cat> (380)
S1696

>  <Name> (380)
Hydrocortisone (NSC 10483)

>  <Synonyms> (380)
Cortisol

>  <Target> (380)
Glucocorticoid Receptor

>  <Form> (380)
free base

>  <CAS> (380)
50-23-7

>  <URL> (380)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (381)
416

>  <Formula> (381)
C24H32O6

>  <MolWeight> (381)
416.50728

>  <Cat> (381)
S1701

>  <Name> (381)
Desonide

>  <Synonyms> (381)
N/A

>  <Target> (381)
Glucocorticoid Receptor

>  <Form> (381)
free base

>  <CAS> (381)
638-94-8

>  <URL> (381)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (382)
417

>  <Formula> (382)
C10H12N4O3

>  <MolWeight> (382)
236.22728

>  <Cat> (382)
S1702

>  <Name> (382)
Didanosine

>  <Synonyms> (382)
N/A

>  <Target> (382)
Reverse Transcriptase

>  <Form> (382)
free base

>  <CAS> (382)
69655-05-6

>  <URL> (382)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04092413262D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (383)
418

>  <Formula> (383)
C16H31NaO4

>  <MolWeight> (383)
310.40471

>  <Cat> (383)
S1703

>  <Name> (383)
Divalproex Sodium

>  <Synonyms> (383)
N/A

>  <Target> (383)
HDAC

>  <Form> (383)
Sodium Salt

>  <CAS> (383)
76584-70-8

>  <URL> (383)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (384)
419

>  <Formula> (384)
C21H30O2

>  <MolWeight> (384)
314.4617

>  <Cat> (384)
S1705

>  <Name> (384)
Progesterone (NSC 9704)

>  <Synonyms> (384)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (384)
Estrogen/progestogen Receptor

>  <Form> (384)
free base

>  <CAS> (384)
57-83-0

>  <URL> (384)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (385)
420

>  <Formula> (385)
C8H11N3O3S

>  <MolWeight> (385)
229.25624

>  <Cat> (385)
S1706

>  <Name> (385)
Lamivudine (BCH-189)

>  <Synonyms> (385)
GR109714X, BCH-189

>  <Target> (385)
COVID-19,Reverse Transcriptase

>  <Form> (385)
free base

>  <CAS> (385)
134678-17-4

>  <URL> (385)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (386)
421

>  <Formula> (386)
C18H24O2

>  <MolWeight> (386)
272.38196

>  <Cat> (386)
S1709

>  <Name> (386)
Estradiol

>  <Synonyms> (386)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (386)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (386)
free base

>  <CAS> (386)
50-28-2

>  <URL> (386)
http://selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (387)
422

>  <Formula> (387)
C21H15N3O4

>  <MolWeight> (387)
373.3615

>  <Cat> (387)
S1712

>  <Name> (387)
Deferasirox (ICL-670)

>  <Synonyms> (387)
CGP-72670, ICL-670

>  <Target> (387)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (387)
free base

>  <CAS> (387)
201530-41-8

>  <URL> (387)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (388)
423

>  <Formula> (388)
C30H28FN7O3

>  <MolWeight> (388)
553.5868232

>  <Cat> (388)
S2634

>  <Name> (388)
Rebastinib (DCC-2036)

>  <Synonyms> (388)
N/A

>  <Target> (388)
Bcr-Abl

>  <Form> (388)
free base

>  <CAS> (388)
1020172-07-9

>  <URL> (388)
http://selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (389)
424

>  <Formula> (389)
C15H13N3O4S

>  <MolWeight> (389)
331.34642

>  <Cat> (389)
S1713

>  <Name> (389)
Piroxicam

>  <Synonyms> (389)
CP 16171

>  <Target> (389)
COX

>  <Form> (389)
free base

>  <CAS> (389)
36322-90-4

>  <URL> (389)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (390)
425

>  <Formula> (390)
C21H27N5O4S

>  <MolWeight> (390)
445.53518

>  <Cat> (390)
S1715

>  <Name> (390)
Glipizide

>  <Synonyms> (390)
CP-28720,K 4024

>  <Target> (390)
Potassium Channel

>  <Form> (390)
free base

>  <CAS> (390)
29094-61-9

>  <URL> (390)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (391)
426

>  <Formula> (391)
C23H28ClN3O5S

>  <MolWeight> (391)
494.00352

>  <Cat> (391)
S1716

>  <Name> (391)
Glyburide (Glibenclamide)

>  <Synonyms> (391)
Glibenclamide

>  <Target> (391)
Potassium Channel

>  <Form> (391)
free base

>  <CAS> (391)
10238-21-8

>  <URL> (391)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/04092413262D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (392)
427

>  <Formula> (392)
C20H32N5O8P

>  <MolWeight> (392)
501.470541

>  <Cat> (392)
S1718

>  <Name> (392)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (392)
GS 0840

>  <Target> (392)
Reverse Transcriptase

>  <Form> (392)
free base

>  <CAS> (392)
142340-99-6

>  <URL> (392)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  7  1  1  0  0  0
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 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (393)
428

>  <Formula> (393)
C9H13N3O3

>  <MolWeight> (393)
211.21782

>  <Cat> (393)
S1719

>  <Name> (393)
Zalcitabine

>  <Synonyms> (393)
NSC 606170, Ro 24-2027/000

>  <Target> (393)
Reverse Transcriptase

>  <Form> (393)
free base

>  <CAS> (393)
7481-89-2

>  <URL> (393)
http://selleckchem.com/products/Zalcitabine.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (394)
429

>  <Formula> (394)
C9H7N7O2S

>  <MolWeight> (394)
277.26258

>  <Cat> (394)
S1721

>  <Name> (394)
Azathioprine

>  <Synonyms> (394)
BW 57-322

>  <Target> (394)
Rho

>  <Form> (394)
free base

>  <CAS> (394)
446-86-6

>  <URL> (394)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (395)
430

>  <Formula> (395)
C19H16ClNO4

>  <MolWeight> (395)
357.78764

>  <Cat> (395)
S1723

>  <Name> (395)
Indomethacin (NSC-77541)

>  <Synonyms> (395)
Indometacin,NSC-77541

>  <Target> (395)
COX

>  <Form> (395)
free base

>  <CAS> (395)
53-86-1

>  <URL> (395)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (396)
431

>  <Formula> (396)
C21H28O2

>  <MolWeight> (396)
312.44582

>  <Cat> (396)
S1727

>  <Name> (396)
Levonorgestrel

>  <Synonyms> (396)
D-Norgestrel

>  <Target> (396)
Estrogen/progestogen Receptor

>  <Form> (396)
free base

>  <CAS> (396)
797-63-7

>  <URL> (396)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (397)
432

>  <Formula> (397)
C15H22O3

>  <MolWeight> (397)
250.33338

>  <Cat> (397)
S1729

>  <Name> (397)
Gemfibrozil

>  <Synonyms> (397)
CI-719

>  <Target> (397)
PPAR

>  <Form> (397)
free base

>  <CAS> (397)
25812-30-0

>  <URL> (397)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (398)
434

>  <Formula> (398)
C22H30O5

>  <MolWeight> (398)
374.4706

>  <Cat> (398)
S1733

>  <Name> (398)
Methylprednisolone (NSC-19987)

>  <Synonyms> (398)
NSC-19987,U 7532

>  <Target> (398)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (398)
free base

>  <CAS> (398)
83-43-2

>  <URL> (398)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (399)
435

>  <Formula> (399)
C14H13N3O4S2

>  <MolWeight> (399)
351.40072

>  <Cat> (399)
S1734

>  <Name> (399)
Meloxicam

>  <Synonyms> (399)
N/A

>  <Target> (399)
COX

>  <Form> (399)
free base

>  <CAS> (399)
71125-38-7

>  <URL> (399)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (400)
437

>  <Formula> (400)
C11H15NO5

>  <MolWeight> (400)
241.2405

>  <Cat> (400)
S1736

>  <Name> (400)
Methocarbamol

>  <Synonyms> (400)
AHR 85

>  <Target> (400)
Carbonic Anhydrase

>  <Form> (400)
free base

>  <CAS> (400)
532-03-6

>  <URL> (400)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04092413262D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (401)
438

>  <Formula> (401)
C33H30N4O2

>  <MolWeight> (401)
514.6169

>  <Cat> (401)
S1738

>  <Name> (401)
Telmisartan

>  <Synonyms> (401)
BIBR 277

>  <Target> (401)
Angiotensin Receptor

>  <Form> (401)
free base

>  <CAS> (401)
144701-48-4

>  <URL> (401)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04092413262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (402)
439

>  <Formula> (402)
C10H7N3S

>  <MolWeight> (402)
201.24768

>  <Cat> (402)
S1739

>  <Name> (402)
Thiabendazole

>  <Synonyms> (402)
N/A

>  <Target> (402)
P450 (e.g. CYP17)

>  <Form> (402)
free base

>  <CAS> (402)
148-79-8

>  <URL> (402)
http://selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/04092413262D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (403)
441

>  <Formula> (403)
C15H14N4O

>  <MolWeight> (403)
266.29786

>  <Cat> (403)
S1742

>  <Name> (403)
Nevirapine (NSC 641530)

>  <Synonyms> (403)
NSC 641530,NVP

>  <Target> (403)
Reverse Transcriptase

>  <Form> (403)
free base

>  <CAS> (403)
129618-40-2

>  <URL> (403)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (404)
442

>  <Formula> (404)
C21H26N2O7

>  <MolWeight> (404)
418.44034

>  <Cat> (404)
S1747

>  <Name> (404)
Nimodipine

>  <Synonyms> (404)
BAY E 9736

>  <Target> (404)
Autophagy,Calcium Channel

>  <Form> (404)
free base

>  <CAS> (404)
66085-59-4

>  <URL> (404)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (405)
443

>  <Formula> (405)
C22H31NO3

>  <MolWeight> (405)
357.48644

>  <Cat> (405)
S1754

>  <Name> (405)
Oxybutynin

>  <Synonyms> (405)
N/A

>  <Target> (405)
AChR

>  <Form> (405)
Free Base

>  <CAS> (405)
5633-20-5

>  <URL> (405)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04092413262D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (406)
444

>  <Formula> (406)
C50H46CaF2N2O8

>  <MolWeight> (406)
880.9836464

>  <Cat> (406)
S1759

>  <Name> (406)
Pitavastatin (NK-104) calcium

>  <Synonyms> (406)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (406)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (406)
Calcium salt

>  <CAS> (406)
147526-32-7

>  <URL> (406)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/04092413262D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (407)
446

>  <Formula> (407)
C46H54N6O8S2

>  <MolWeight> (407)
883.08636

>  <Cat> (407)
S1763

>  <Name> (407)
Quetiapine (ICI-204636) fumarate

>  <Synonyms> (407)
ICI-204636 fumarate

>  <Target> (407)
Dopamine Receptor

>  <Form> (407)
Fumarate

>  <CAS> (407)
111974-72-2

>  <URL> (407)
http://selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (408)
449

>  <Formula> (408)
C18H18ClNS

>  <MolWeight> (408)
315.86022

>  <Cat> (408)
S1771

>  <Name> (408)
Chlorprothixene

>  <Synonyms> (408)
Minithixen,Truxal

>  <Target> (408)
Dopamine Receptor

>  <Form> (408)
free base

>  <CAS> (408)
113-59-7

>  <URL> (408)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (409)
451

>  <Formula> (409)
C5H5N5S

>  <MolWeight> (409)
167.1917

>  <Cat> (409)
S1774

>  <Name> (409)
Thioguanine (NSC 752)

>  <Synonyms> (409)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (409)
DNA Methyltransferase

>  <Form> (409)
free base

>  <CAS> (409)
154-42-7

>  <URL> (409)
http://selleckchem.com/products/Thioguanine.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (410)
454

>  <Formula> (410)
C10H11F3N2O5

>  <MolWeight> (410)
296.1999496

>  <Cat> (410)
S1778

>  <Name> (410)
Trifluridine (NSC 75520)

>  <Synonyms> (410)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (410)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (410)
free base

>  <CAS> (410)
70-00-8

>  <URL> (410)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (411)
455

>  <Formula> (411)
C8H12N4O5

>  <MolWeight> (411)
244.20468

>  <Cat> (411)
S1782

>  <Name> (411)
Azacitidine (5-Azacytidine)

>  <Synonyms> (411)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (411)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (411)
free base

>  <CAS> (411)
320-67-2

>  <URL> (411)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (412)
456

>  <Formula> (412)
C10H13N5O4

>  <MolWeight> (412)
267.24132

>  <Cat> (412)
S1784

>  <Name> (412)
Vidarabine

>  <Synonyms> (412)
N/A

>  <Target> (412)
DNA/RNA Synthesis

>  <Form> (412)
free base

>  <CAS> (412)
5536-17-4

>  <URL> (412)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04092413262D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
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 13 20  1  0  0  0  0
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  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
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  9 26  1  6  0  0  0
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 29 30  1  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (413)
457

>  <Formula> (413)
C32H32O13S

>  <MolWeight> (413)
656.65368

>  <Cat> (413)
S1787

>  <Name> (413)
Teniposide

>  <Synonyms> (413)
NSC 122819, VM-26

>  <Target> (413)
Topoisomerase

>  <Form> (413)
free base

>  <CAS> (413)
29767-20-2

>  <URL> (413)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04092413262D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (414)
458

>  <Formula> (414)
C43H51N3O11

>  <MolWeight> (414)
785.87854

>  <Cat> (414)
S1790

>  <Name> (414)
Rifaximin

>  <Synonyms> (414)
N/A

>  <Target> (414)
DNA/RNA Synthesis

>  <Form> (414)
free base

>  <CAS> (414)
80621-81-4

>  <URL> (414)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (415)
459

>  <Formula> (415)
C25H38O5

>  <MolWeight> (415)
418.56622

>  <Cat> (415)
S1792

>  <Name> (415)
Simvastatin (MK 733)

>  <Synonyms> (415)
MK-0733, MK 733

>  <Target> (415)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (415)
free base

>  <CAS> (415)
79902-63-9

>  <URL> (415)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (416)
460

>  <Formula> (416)
C23H32N2O5

>  <MolWeight> (416)
416.51058

>  <Cat> (416)
S1793

>  <Name> (416)
Ramipril

>  <Synonyms> (416)
HOE-498

>  <Target> (416)
ACE,RAAS

>  <Form> (416)
free base

>  <CAS> (416)
87333-19-5

>  <URL> (416)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (417)
461

>  <Formula> (417)
C20H21ClO4

>  <MolWeight> (417)
360.83134

>  <Cat> (417)
S1794

>  <Name> (417)
Fenofibrate (NSC-281319)

>  <Synonyms> (417)
NSC-281319

>  <Target> (417)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (417)
free base

>  <CAS> (417)
49562-28-9

>  <URL> (417)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (418)
462

>  <Formula> (418)
C24H33N3O4

>  <MolWeight> (418)
427.53652

>  <Cat> (418)
S1799

>  <Name> (418)
Ranolazine

>  <Synonyms> (418)
CVT 303, RS 43285-003

>  <Target> (418)
Calcium Channel

>  <Form> (418)
Free Base

>  <CAS> (418)
95635-55-5

>  <URL> (418)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (419)
463

>  <Formula> (419)
C13H23ClN4O3S

>  <MolWeight> (419)
350.86472

>  <Cat> (419)
S1801

>  <Name> (419)
Ranitidine Hydrochloride

>  <Synonyms> (419)
AH19065

>  <Target> (419)
Histamine Receptor

>  <Form> (419)
Hydrochloride

>  <CAS> (419)
66357-59-3

>  <URL> (419)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (420)
466

>  <Formula> (420)
C17H18N2O6

>  <MolWeight> (420)
346.33462

>  <Cat> (420)
S1808

>  <Name> (420)
Nifedipine (BAY-a-1040)

>  <Synonyms> (420)
BAY-a-1040

>  <Target> (420)
Calcium Channel

>  <Form> (420)
free base

>  <CAS> (420)
21829-25-4

>  <URL> (420)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (421)
467

>  <Formula> (421)
C6H9Cl2N7O

>  <MolWeight> (421)
266.08796

>  <Cat> (421)
S1811

>  <Name> (421)
Amiloride (MK-870) HCl

>  <Synonyms> (421)
MK-870 HCl

>  <Target> (421)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (421)
Hydrochloride

>  <CAS> (421)
2016-88-8

>  <URL> (421)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (422)
468

>  <Formula> (422)
C16H17N7O2S

>  <MolWeight> (422)
371.41688

>  <Cat> (422)
S2851

>  <Name> (422)
Baricitinib (INCB028050)

>  <Synonyms> (422)
LY3009104

>  <Target> (422)
COVID-19,JAK

>  <Form> (422)
free base

>  <CAS> (422)
1187594-09-7

>  <URL> (422)
http://selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CTEP.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    2.2075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.6401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (423)
469

>  <Formula> (423)
C19H13ClF3N3O

>  <MolWeight> (423)
391.7742296

>  <Cat> (423)
S2861

>  <Name> (423)
CTEP (RO4956371)

>  <Synonyms> (423)
N/A

>  <Target> (423)
GluR

>  <Form> (423)
free base

>  <CAS> (423)
871362-31-1

>  <URL> (423)
http://selleckchem.com/products/ctep.html

$$$$
Amlodipine besylate.cdx
csChFnd80/04092413262D

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    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3538    2.4451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1413    1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6562    3.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0513    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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  3 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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  4 22  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (424)
470

>  <Formula> (424)
C26H31ClN2O8S

>  <MolWeight> (424)
567.05094

>  <Cat> (424)
S1813

>  <Name> (424)
Amlodipine Besylate

>  <Synonyms> (424)
N/A

>  <Target> (424)
Calcium Channel

>  <Form> (424)
Besylate

>  <CAS> (424)
111470-99-6

>  <URL> (424)
http://selleckchem.com/products/Amlodipine-besylate(Norvasc).html

$$$$
CEENU (lomustine).cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (425)
472

>  <Formula> (425)
C9H16ClN3O2

>  <MolWeight> (425)
233.69524

>  <Cat> (425)
S1840

>  <Name> (425)
Lomustine

>  <Synonyms> (425)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (425)
DNA/RNA Synthesis

>  <Form> (425)
free base

>  <CAS> (425)
13010-47-4

>  <URL> (425)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (426)
473

>  <Formula> (426)
C24H40O4

>  <MolWeight> (426)
392.572

>  <Cat> (426)
S1843

>  <Name> (426)
Chenodeoxycholic Acid

>  <Synonyms> (426)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid,CDCA

>  <Target> (426)
FXR

>  <Form> (426)
free base

>  <CAS> (426)
474-25-9

>  <URL> (426)
http://selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
cimetidine.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (427)
474

>  <Formula> (427)
C10H16N6S

>  <MolWeight> (427)
252.33924

>  <Cat> (427)
S1845

>  <Name> (427)
Cimetidine

>  <Synonyms> (427)
SKF-92334

>  <Target> (427)
Histamine Receptor

>  <Form> (427)
free base

>  <CAS> (427)
51481-61-9

>  <URL> (427)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (428)
475

>  <Formula> (428)
C25H30ClNO5

>  <MolWeight> (428)
459.9624

>  <Cat> (428)
S1847

>  <Name> (428)
Clemastine (HS-592) fumarate

>  <Synonyms> (428)
HS-592 fumarate, Meclastine fumarate

>  <Target> (428)
Autophagy,Histamine Receptor,mTOR

>  <Form> (428)
Fumarate

>  <CAS> (428)
14976-57-9

>  <URL> (428)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (429)
476

>  <Formula> (429)
C15H10O4

>  <MolWeight> (429)
254.2375

>  <Cat> (429)
S1849

>  <Name> (429)
Daidzein

>  <Synonyms> (429)
N/A

>  <Target> (429)
PPAR

>  <Form> (429)
free base

>  <CAS> (429)
486-66-8

>  <URL> (429)
http://selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (430)
477

>  <Formula> (430)
C5H6N2OS

>  <MolWeight> (430)
142.17894

>  <Cat> (430)
S3138

>  <Name> (430)
Methylthiouracil

>  <Synonyms> (430)
NSC-193526, NSC-9378,MTU

>  <Target> (430)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (430)
free base

>  <CAS> (430)
56-04-2

>  <URL> (430)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (431)
478

>  <Formula> (431)
C6H7N3O

>  <MolWeight> (431)
137.13928

>  <Cat> (431)
S1937

>  <Name> (431)
Isoniazid

>  <Synonyms> (431)
N/A

>  <Target> (431)
Fatty Acid Synthase

>  <Form> (431)
free base

>  <CAS> (431)
54-85-3

>  <URL> (431)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (432)
479

>  <Formula> (432)
C18H20FN3O4

>  <MolWeight> (432)
361.3675032

>  <Cat> (432)
S1940

>  <Name> (432)
Levofloxacin

>  <Synonyms> (432)
Fluoroquinolone

>  <Target> (432)
Topoisomerase

>  <Form> (432)
Free Base

>  <CAS> (432)
100986-85-4

>  <URL> (432)
http://selleckchem.com/products/levofloxacin-levaquin.html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/04092413262D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (433)
480

>  <Formula> (433)
C24H32N2O9

>  <MolWeight> (433)
492.51888

>  <Cat> (433)
S1941

>  <Name> (433)
Enalapril Maleate

>  <Synonyms> (433)
MK-421 Maleate

>  <Target> (433)
ACE,RAAS

>  <Form> (433)
Maleate

>  <CAS> (433)
76095-16-4

>  <URL> (433)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04092413262D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (434)
481

>  <Formula> (434)
C11H8O2

>  <MolWeight> (434)
172.18002

>  <Cat> (434)
S1949

>  <Name> (434)
Menadione (NSC 4170)

>  <Synonyms> (434)
Vitamin K3,NSC 4170

>  <Target> (434)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (434)
free base

>  <CAS> (434)
58-27-5

>  <URL> (434)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/04092413262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (435)
482

>  <Formula> (435)
C4H12ClN5

>  <MolWeight> (435)
165.62458

>  <Cat> (435)
S1950

>  <Name> (435)
Metformin HCl

>  <Synonyms> (435)
1,1-Dimethylbiguanide HCl

>  <Target> (435)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (435)
Hydrochloride

>  <CAS> (435)
1115-70-4

>  <URL> (435)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (436)
483

>  <Formula> (436)
C12H8O4

>  <MolWeight> (436)
216.18952

>  <Cat> (436)
S1952

>  <Name> (436)
Methoxsalen

>  <Synonyms> (436)
Xanthotoxin, NCI-C55903

>  <Target> (436)
P450 (e.g. CYP17)

>  <Form> (436)
free base

>  <CAS> (436)
298-81-7

>  <URL> (436)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (437)
485

>  <Formula> (437)
C12H14N2O2

>  <MolWeight> (437)
218.25176

>  <Cat> (437)
S1965

>  <Name> (437)
Primidone

>  <Synonyms> (437)
NCI-C56360

>  <Target> (437)
Sodium Channel

>  <Form> (437)
free base

>  <CAS> (437)
125-33-7

>  <URL> (437)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (438)
486

>  <Formula> (438)
C14H18N2O2

>  <MolWeight> (438)
246.30492

>  <Cat> (438)
S1969

>  <Name> (438)
Nefiracetam

>  <Synonyms> (438)
DZL 221

>  <Target> (438)
GABA Receptor

>  <Form> (438)
free base

>  <CAS> (438)
77191-36-7

>  <URL> (438)
http://selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (439)
487

>  <Formula> (439)
C8H9N3O4

>  <MolWeight> (439)
211.17476

>  <Cat> (439)
S1971

>  <Name> (439)
Nicorandil

>  <Synonyms> (439)
SG-75

>  <Target> (439)
Potassium Channel

>  <Form> (439)
free base

>  <CAS> (439)
65141-46-0

>  <URL> (439)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04092413262D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (440)
488

>  <Formula> (440)
C32H37NO8

>  <MolWeight> (440)
563.63808

>  <Cat> (440)
S1972

>  <Name> (440)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (440)
Istubal,ICI 46474 Citrate

>  <Target> (440)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (440)
Citrate

>  <CAS> (440)
54965-24-1

>  <URL> (440)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (441)
489

>  <Formula> (441)
C22H26N4O3

>  <MolWeight> (441)
394.46684

>  <Cat> (441)
S2222

>  <Name> (441)
PF-3716556

>  <Synonyms> (441)
N/A

>  <Target> (441)
ATPase,Proton Pump

>  <Form> (441)
Free Base

>  <CAS> (441)
928774-43-0

>  <URL> (441)
http://selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (442)
490

>  <Formula> (442)
C18H24BrNO4

>  <MolWeight> (442)
398.29146

>  <Cat> (442)
S1978

>  <Name> (442)
Methscopolamine

>  <Synonyms> (442)
N/A

>  <Target> (442)
AChR

>  <Form> (442)
quaternary-N bromide salt

>  <CAS> (442)
155-41-9

>  <URL> (442)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6352    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (443)
492

>  <Formula> (443)
C23H23ClFNO5

>  <MolWeight> (443)
447.8838232

>  <Cat> (443)
S2001

>  <Name> (443)
Elvitegravir (JTK-303)

>  <Synonyms> (443)
GS-9137,JTK-303,D06677

>  <Target> (443)
Integrase

>  <Form> (443)
free base

>  <CAS> (443)
697761-98-1

>  <URL> (443)
http://selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (444)
493

>  <Formula> (444)
C29H41F2N5O

>  <MolWeight> (444)
513.6655464

>  <Cat> (444)
S2003

>  <Name> (444)
Maraviroc (UK-427857)

>  <Synonyms> (444)
Celsentri,UK-427857

>  <Target> (444)
CCR,HIV

>  <Form> (444)
free base

>  <CAS> (444)
376348-65-1

>  <URL> (444)
http://selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.4446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    3.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1356    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9232    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3439    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (445)
494

>  <Formula> (445)
C20H21FN6O5

>  <MolWeight> (445)
444.4163432

>  <Cat> (445)
S2005

>  <Name> (445)
Raltegravir (MK-0518)

>  <Synonyms> (445)
MK-0518

>  <Target> (445)
Integrase

>  <Form> (445)
free base

>  <CAS> (445)
518048-05-0

>  <URL> (445)
http://selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (446)
495

>  <Formula> (446)
C12H13ClN4

>  <MolWeight> (446)
248.71142

>  <Cat> (446)
S2006

>  <Name> (446)
Pyrimethamine

>  <Synonyms> (446)
RP 4753

>  <Target> (446)
DHFR

>  <Form> (446)
free base

>  <CAS> (446)
58-14-0

>  <URL> (446)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (447)
496

>  <Formula> (447)
C20H17FO3S

>  <MolWeight> (447)
356.4105832

>  <Cat> (447)
S2007

>  <Name> (447)
Sulindac

>  <Synonyms> (447)
MK-231

>  <Target> (447)
COX

>  <Form> (447)
free base

>  <CAS> (447)
38194-50-2

>  <URL> (447)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Synephrine.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (448)
502

>  <Formula> (448)
C9H13NO2

>  <MolWeight> (448)
167.20502

>  <Cat> (448)
S2362

>  <Name> (448)
Synephrine

>  <Synonyms> (448)
Oxedrine

>  <Target> (448)
Adrenergic Receptor

>  <Form> (448)
free base

>  <CAS> (448)
94-07-5

>  <URL> (448)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (449)
503

>  <Formula> (449)
C20H20O7

>  <MolWeight> (449)
372.3686

>  <Cat> (449)
S2363

>  <Name> (449)
Tangeretin

>  <Synonyms> (449)
Tangeritin

>  <Target> (449)
Antioxidant

>  <Form> (449)
free base

>  <CAS> (449)
481-53-8

>  <URL> (449)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (450)
504

>  <Formula> (450)
C18H12O3

>  <MolWeight> (450)
276.28608

>  <Cat> (450)
S2364

>  <Name> (450)
Tanshinone I

>  <Synonyms> (450)
N/A

>  <Target> (450)
Phospholipase (e.g. PLA)

>  <Form> (450)
free base

>  <CAS> (450)
568-73-0

>  <URL> (450)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (451)
505

>  <Formula> (451)
C19H18O3

>  <MolWeight> (451)
294.34442

>  <Cat> (451)
S2365

>  <Name> (451)
Tanshinone IIA

>  <Synonyms> (451)
Tanshinone B

>  <Target> (451)
Lipase

>  <Form> (451)
free base

>  <CAS> (451)
568-72-9

>  <URL> (451)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04092413262D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (452)
506

>  <Formula> (452)
C33H42O19

>  <MolWeight> (452)
742.67518

>  <Cat> (452)
S2369

>  <Name> (452)
Troxerutin

>  <Synonyms> (452)
N/A

>  <Target> (452)
NLR,ROS

>  <Form> (452)
free base

>  <CAS> (452)
7085-55-4

>  <URL> (452)
http://selleckchem.com/products/Troxerutin.html

$$$$
Vanillylacetone.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (453)
508

>  <Formula> (453)
C11H14O3

>  <MolWeight> (453)
194.22706

>  <Cat> (453)
S2371

>  <Name> (453)
Vanillylacetone

>  <Synonyms> (453)
NSC 15335

>  <Target> (453)
NF-¦ÊB

>  <Form> (453)
free base

>  <CAS> (453)
122-48-5

>  <URL> (453)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (454)
510

>  <Formula> (454)
C21H27ClN2O3

>  <MolWeight> (454)
390.90368

>  <Cat> (454)
S2373

>  <Name> (454)
Yohimbine HCl

>  <Synonyms> (454)
Antagonil

>  <Target> (454)
Adrenergic Receptor

>  <Form> (454)
Hydrochloride

>  <CAS> (454)
65-19-0

>  <URL> (454)
http://selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

$$$$
Aloin.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (455)
512

>  <Formula> (455)
C21H22O9

>  <MolWeight> (455)
418.39398

>  <Cat> (455)
S2375

>  <Name> (455)
Aloin

>  <Synonyms> (455)
Barbaloin, Barbalin

>  <Target> (455)
Tyrosinase

>  <Form> (455)
free base

>  <CAS> (455)
1415-73-2

>  <URL> (455)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/04092413262D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (456)
513

>  <Formula> (456)
C42H65NO16

>  <MolWeight> (456)
839.9626

>  <Cat> (456)
S2376

>  <Name> (456)
Ammonium Glycyrrhizinate

>  <Synonyms> (456)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (456)
Dehydrogenase,High-mobility Group

>  <Form> (456)
Glycyrrhizic acid salt

>  <CAS> (456)
1407-03-0

>  <URL> (456)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (457)
514

>  <Formula> (457)
C16H12O5

>  <MolWeight> (457)
284.26348

>  <Cat> (457)
S2377

>  <Name> (457)
Biochanin A

>  <Synonyms> (457)
4-Methylgenistein

>  <Target> (457)
FAAH

>  <Form> (457)
free base

>  <CAS> (457)
491-80-5

>  <URL> (457)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Diosmetin.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (458)
517

>  <Formula> (458)
C16H12O6

>  <MolWeight> (458)
300.26288

>  <Cat> (458)
S2380

>  <Name> (458)
Diosmetin

>  <Synonyms> (458)
Luteolin 4-methyl ether

>  <Target> (458)
P450 (e.g. CYP17)

>  <Form> (458)
free base

>  <CAS> (458)
520-34-3

>  <URL> (458)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/04092413262D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (459)
522

>  <Formula> (459)
C16H10N2O2

>  <MolWeight> (459)
262.2628

>  <Cat> (459)
S2386

>  <Name> (459)
Indirubin?(NSC 105327)

>  <Synonyms> (459)
NSC 105327

>  <Target> (459)
GSK-3

>  <Form> (459)
free base

>  <CAS> (459)
479-41-4

>  <URL> (459)
http://selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/04092413262D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4 10  1  0  0  0  0
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 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
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 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
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 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (460)
523

>  <Formula> (460)
C32H45BrN2O8

>  <MolWeight> (460)
665.6123

>  <Cat> (460)
S2387

>  <Name> (460)
Lappaconite HBr

>  <Synonyms> (460)
N/A

>  <Target> (460)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (460)
Hydrobromide

>  <CAS> (460)
97792-45-5

>  <URL> (460)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04092413262D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (461)
525

>  <Formula> (461)
C27H34O14

>  <MolWeight> (461)
582.55046

>  <Cat> (461)
S2389

>  <Name> (461)
Naringin Dihydrochalcone

>  <Synonyms> (461)
N/A

>  <Target> (461)
P450 (e.g. CYP17)

>  <Form> (461)
free base

>  <CAS> (461)
18916-17-1

>  <URL> (461)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (462)
526

>  <Formula> (462)
C20H22O8

>  <MolWeight> (462)
390.38388

>  <Cat> (462)
S2390

>  <Name> (462)
Polydatin

>  <Synonyms> (462)
Piceid

>  <Target> (462)
Phospholipase (e.g. PLA)

>  <Form> (462)
free base

>  <CAS> (462)
65914-17-2

>  <URL> (462)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/04092413262D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (463)
527

>  <Formula> (463)
C34H56N2O12

>  <MolWeight> (463)
684.81464

>  <Cat> (463)
S1856

>  <Name> (463)
Metoprolol Tartrate

>  <Synonyms> (463)
CGP 2175E

>  <Target> (463)
Adrenergic Receptor

>  <Form> (463)
Tartrate

>  <CAS> (463)
56392-17-7

>  <URL> (463)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (464)
528

>  <Formula> (464)
C13H12N2O5S

>  <MolWeight> (464)
308.30978

>  <Cat> (464)
S2040

>  <Name> (464)
Nimesulide

>  <Synonyms> (464)
N/A

>  <Target> (464)
COX

>  <Form> (464)
free base

>  <CAS> (464)
51803-78-2

>  <URL> (464)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/04092413262D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (465)
529

>  <Formula> (465)
C12H19NO10

>  <MolWeight> (465)
337.27996

>  <Cat> (465)
S2615

>  <Name> (465)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (465)
Levophed

>  <Target> (465)
Adrenergic Receptor

>  <Form> (465)
bitartrate monohydrate

>  <CAS> (465)
108341-18-0

>  <URL> (465)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Orphenadrine citrate.cdx
csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (466)
530

>  <Formula> (466)
C24H31NO8

>  <MolWeight> (466)
461.50484

>  <Cat> (466)
S2054

>  <Name> (466)
Orphenadrine Citrate

>  <Synonyms> (466)
N/A

>  <Target> (466)
AChR

>  <Form> (466)
Citrate

>  <CAS> (466)
4682-36-4

>  <URL> (466)
http://selleckchem.com/products/orphenadrine-citrate-norflex.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (467)
532

>  <Formula> (467)
C19H21ClN2O3S

>  <MolWeight> (467)
392.89964

>  <Cat> (467)
S2046

>  <Name> (467)
Pioglitazone HCl

>  <Synonyms> (467)
AD-4833, U-72107E

>  <Target> (467)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (467)
Hydrochloride

>  <CAS> (467)
112529-15-4

>  <URL> (467)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/04092413262D

 77 82  0  0  1  0  0  0  0  0999 V2000
   11.6494   13.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4520   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6644   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8767   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0892   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3016   14.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5139   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7264   14.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9388   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1513   14.9172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.3636   15.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4513   16.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8513   13.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0892   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8767   10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6644   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4520   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4520   10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2395   10.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0271   10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0271   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8148   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6024   12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3899   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1776   12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   12.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9652   14.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9248   15.1539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5625   13.8016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5554   14.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6187   15.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492   15.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0512   17.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8399    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0522    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2647    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4771    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1143    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4150    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7778    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3531    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    5.1366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3131    3.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2449    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    6.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9903    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
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M  END
>  <Mol_ID> (468)
536

>  <Formula> (468)
C58H66O15S2

>  <MolWeight> (468)
1067.26564

>  <Cat> (468)
S2637

>  <Name> (468)
Fasiglifam(TAK-875) Hemihydrate

>  <Synonyms> (468)
N/A

>  <Target> (468)
GPR

>  <Form> (468)
Hemihydrate

>  <CAS> (468)
1374598-80-7

>  <URL> (468)
http://selleckchem.com/products/tak-875.html

$$$$
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>  <Target> (469)
c-Met

>  <Form> (469)
free base

>  <CAS> (469)
913376-83-7

>  <URL> (469)
http://selleckchem.com/products/amg458.html

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>  <Synonyms> (470)
N/A

>  <Target> (470)
CETP,LDL

>  <Form> (470)
free base

>  <CAS> (470)
875446-37-0

>  <URL> (470)
http://selleckchem.com/products/anacetrapib-mk-0859.html

$$$$
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>  <Formula> (471)
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>  <MolWeight> (471)
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>  <Synonyms> (471)
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>  <Target> (471)
EGFR,HER2

>  <Form> (471)
free base

>  <CAS> (471)
937265-83-3

>  <URL> (471)
http://selleckchem.com/products/her2-inhibitor-1.html

$$$$
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    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4210   10.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (472)
540

>  <Formula> (472)
C25H32N8O

>  <MolWeight> (472)
460.57458

>  <Cat> (472)
S2751

>  <Name> (472)
Milciclib (PHA-848125)

>  <Synonyms> (472)
N/A

>  <Target> (472)
Autophagy,CDK

>  <Form> (472)
free base

>  <CAS> (472)
802539-81-7

>  <URL> (472)
http://selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (473)
541

>  <Formula> (473)
C15H17FN4O3

>  <MolWeight> (473)
320.3188832

>  <Cat> (473)
S1756

>  <Name> (473)
Enoxacin

>  <Synonyms> (473)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (473)
Topoisomerase

>  <Form> (473)
free base

>  <CAS> (473)
74011-58-8

>  <URL> (473)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 30  1  0  0  0  0
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M  END
>  <Mol_ID> (474)
543

>  <Formula> (474)
C24H31N3O3

>  <MolWeight> (474)
409.52124

>  <Cat> (474)
S1163

>  <Name> (474)
Onalespib (AT13387)

>  <Synonyms> (474)
N/A

>  <Target> (474)
HSP (HSP90)

>  <Form> (474)
free base

>  <CAS> (474)
912999-49-6

>  <URL> (474)
http://selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6716    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (475)
544

>  <Formula> (475)
C27H25N5O2

>  <MolWeight> (475)
451.5197

>  <Cat> (475)
S2746

>  <Name> (475)
AZ 628

>  <Synonyms> (475)
N/A

>  <Target> (475)
Apoptosis related,Raf

>  <Form> (475)
free base

>  <CAS> (475)
878739-06-1

>  <URL> (475)
http://selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (476)
545

>  <Formula> (476)
C20H17Cl2N9O2

>  <MolWeight> (476)
486.31408

>  <Cat> (476)
S2745

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CHIR-98014

>  <Synonyms> (476)
CT98014

>  <Target> (476)
GSK-3

>  <Form> (476)
free base

>  <CAS> (476)
252935-94-7

>  <URL> (476)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (477)
546

>  <Formula> (477)
C20H20N4O3

>  <MolWeight> (477)
364.3978

>  <Cat> (477)
S1159

>  <Name> (477)
Ganetespib (STA-9090)

>  <Synonyms> (477)
N/A

>  <Target> (477)
Apoptosis related,HSP (HSP90)

>  <Form> (477)
free base

>  <CAS> (477)
888216-25-9

>  <URL> (477)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (478)
547

>  <Formula> (478)
C25H23N5O2

>  <MolWeight> (478)
425.48242

>  <Cat> (478)
S2750

>  <Name> (478)
GW788388

>  <Synonyms> (478)
N/A

>  <Target> (478)
TGF-beta/Smad

>  <Form> (478)
free base

>  <CAS> (478)
452342-67-5

>  <URL> (478)
http://selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (479)
548

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C29H26ClFN4O4S

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>  <Cat> (479)
S2111

>  <Name> (479)
Lapatinib (GW-572016)

>  <Synonyms> (479)
GSK572016, GW2016

>  <Target> (479)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (479)
free base

>  <CAS> (479)
231277-92-2

>  <URL> (479)
http://selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/04092413262D

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 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
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 25 26  2  0  0  0  0
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  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (480)
549

>  <Formula> (480)
C17H16BrFN6O4

>  <MolWeight> (480)
467.2491432

>  <Cat> (480)
S1158

>  <Name> (480)
MK-8245

>  <Synonyms> (480)
N/A

>  <Target> (480)
SCD

>  <Form> (480)
free base

>  <CAS> (480)
1030612-90-8

>  <URL> (480)
http://selleckchem.com/products/mk-8245.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (481)
550

>  <Formula> (481)
C32H29F3N6O6

>  <MolWeight> (481)
650.6044696

>  <Cat> (481)
S2749

>  <Name> (481)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (481)
N/A

>  <Target> (481)
mTOR,PI3K

>  <Form> (481)
maleate

>  <CAS> (481)
1245537-68-1

>  <URL> (481)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (482)
552

>  <Formula> (482)
C25H21N7O3

>  <MolWeight> (482)
467.47934

>  <Cat> (482)
S1219

>  <Name> (482)
YM201636

>  <Synonyms> (482)
N/A

>  <Target> (482)
Autophagy,PI3K,PIKfyve

>  <Form> (482)
free base

>  <CAS> (482)
371942-69-7

>  <URL> (482)
http://selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/04092413262D

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  3  5  3  0  0  0  0
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M  END
>  <Mol_ID> (483)
553

>  <Formula> (483)
C14H13BrN2O

>  <MolWeight> (483)
305.16982

>  <Cat> (483)
S1234

>  <Name> (483)
AG-1024

>  <Synonyms> (483)
Tyrphostin, AGS 200

>  <Target> (483)
IGF-1R

>  <Form> (483)
free base

>  <CAS> (483)
65678-07-1

>  <URL> (483)
http://selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (484)
554

>  <Formula> (484)
C25H30ClI2NO3

>  <MolWeight> (484)
681.77254

>  <Cat> (484)
S1979

>  <Name> (484)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (484)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (484)
Autophagy,Potassium Channel

>  <Form> (484)
Hydrochloride

>  <CAS> (484)
19774-82-4

>  <URL> (484)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/04092413262D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (485)
556

>  <Formula> (485)
C30H42N2O9

>  <MolWeight> (485)
574.66248

>  <Cat> (485)
S2685

>  <Name> (485)
KW-2478

>  <Synonyms> (485)
N/A

>  <Target> (485)
HSP (HSP90)

>  <Form> (485)
free base

>  <CAS> (485)
819812-04-9

>  <URL> (485)
http://selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (486)
557

>  <Formula> (486)
C6H7N5

>  <MolWeight> (486)
149.15328

>  <Cat> (486)
S2767

>  <Name> (486)
3-Methyladenine (3-MA)

>  <Synonyms> (486)
NSC 66389

>  <Target> (486)
Autophagy,Mitophagy,PI3K

>  <Form> (486)
free base

>  <CAS> (486)
5142-23-4

>  <URL> (486)
http://selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/04092413262D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.7430    7.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8756    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    1.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 30 22  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (487)
558

>  <Formula> (487)
C23H19N3O2

>  <MolWeight> (487)
369.41586

>  <Cat> (487)
S2753

>  <Name> (487)
Tivantinib (ARQ 197)

>  <Synonyms> (487)
N/A

>  <Target> (487)
Apoptosis related,c-Met

>  <Form> (487)
free base

>  <CAS> (487)
905854-02-6

>  <URL> (487)
http://selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (488)
559

>  <Formula> (488)
C23H26IN7O2S

>  <MolWeight> (488)
591.46771

>  <Cat> (488)
S1274

>  <Name> (488)
BX-795

>  <Synonyms> (488)
N/A

>  <Target> (488)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (488)
free base

>  <CAS> (488)
702675-74-9

>  <URL> (488)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (489)
560

>  <Formula> (489)
C20H23BrN8O

>  <MolWeight> (489)
471.35362

>  <Cat> (489)
S1275

>  <Name> (489)
BX-912

>  <Synonyms> (489)
N/A

>  <Target> (489)
PDK

>  <Form> (489)
free base

>  <CAS> (489)
702674-56-4

>  <URL> (489)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (490)
561

>  <Formula> (490)
C21H28BN3O5

>  <MolWeight> (490)
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>  <Cat> (490)
S1157

>  <Name> (490)
Delanzomib (CEP-18770)

>  <Synonyms> (490)
N/A

>  <Target> (490)
Proteasome

>  <Form> (490)
free base

>  <CAS> (490)
847499-27-8

>  <URL> (490)
http://selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (491)
562

>  <Formula> (491)
C20H16N6

>  <MolWeight> (491)
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>  <Cat> (491)
S2761

>  <Name> (491)
NVP-BVU972

>  <Synonyms> (491)
N/A

>  <Target> (491)
c-Met

>  <Form> (491)
free base

>  <CAS> (491)
1185763-69-2

>  <URL> (491)
http://selleckchem.com/products/nvp-bvu972.html

$$$$
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>  <Form> (492)
free base

>  <CAS> (492)
950762-95-5

>  <URL> (492)
http://selleckchem.com/products/pci-34051.html

$$$$
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>  <Formula> (493)
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>  <MolWeight> (493)
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>  <Cat> (493)
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>  <Name> (493)
Dalcetrapib (JTT-705)

>  <Synonyms> (493)
RO4607381

>  <Target> (493)
CETP

>  <Form> (493)
free base

>  <CAS> (493)
211513-37-0

>  <URL> (493)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
RG108.cdx
csChFnd80/04092413262D

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565

>  <Formula> (494)
C19H14N2O4

>  <MolWeight> (494)
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>  <Cat> (494)
S2821

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RG108

>  <Synonyms> (494)
N-Phthalyl-L-tryptophan

>  <Target> (494)
DNA Methyltransferase

>  <Form> (494)
free base

>  <CAS> (494)
48208-26-0

>  <URL> (494)
http://selleckchem.com/products/rg108.html

$$$$
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csChFnd80/04092413262D

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>  <Mol_ID> (495)
566

>  <Formula> (495)
C17H16BrF3N4O

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429.2343496

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S2773

>  <Name> (495)
SB705498

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N/A

>  <Target> (495)
TRP Channel

>  <Form> (495)
free base

>  <CAS> (495)
501951-42-4

>  <URL> (495)
http://selleckchem.com/products/sb705498.html

$$$$
Canagliflozin.cdx
csChFnd80/04092413262D

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567

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C24H25FO5S

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>  <Synonyms> (496)
TA 7284

>  <Target> (496)
SGLT

>  <Form> (496)
free base

>  <CAS> (496)
842133-18-0

>  <URL> (496)
http://selleckchem.com/products/canagliflozin.html

$$$$
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csChFnd80/04092413262D

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    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (497)
568

>  <Formula> (497)
C23H24N8O4S

>  <MolWeight> (497)
508.55286

>  <Cat> (497)
S2759

>  <Name> (497)
Fimepinostat (CUDC-907)

>  <Synonyms> (497)
N/A

>  <Target> (497)
Apoptosis related,HDAC,PI3K

>  <Form> (497)
free base

>  <CAS> (497)
1339928-25-4

>  <URL> (497)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/04092413262D

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    6.2085    7.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (498)
569

>  <Formula> (498)
C27H33FN6O7

>  <MolWeight> (498)
572.5853232

>  <Cat> (498)
S2769

>  <Name> (498)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (498)
N/A

>  <Target> (498)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (498)
Dilactic Acid

>  <CAS> (498)
852433-84-2

>  <URL> (498)
http://selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/04092413262D

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   11.2000    7.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (499)
570

>  <Formula> (499)
C31H26ClFN4O5S

>  <MolWeight> (499)
621.0783432

>  <Cat> (499)
S2185

>  <Name> (499)
Allitinib tosylate

>  <Synonyms> (499)
AST-1306 TsOH, AST-6

>  <Target> (499)
EGFR

>  <Form> (499)
Mesylate

>  <CAS> (499)
1050500-29-2

>  <URL> (499)
https://www.selleckchem.com/products/allitinib-tosylate.html

$$$$
BMS265246.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (500)
571

>  <Formula> (500)
C18H17F2N3O2

>  <MolWeight> (500)
345.3432864

>  <Cat> (500)
S2014

>  <Name> (500)
BMS-265246

>  <Synonyms> (500)
N/A

>  <Target> (500)
CDK

>  <Form> (500)
free base

>  <CAS> (500)
582315-72-8

>  <URL> (500)
http://selleckchem.com/products/bms-265246.html

$$$$
MK-2048.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (501)
572

>  <Formula> (501)
C21H21ClFN5O4

>  <MolWeight> (501)
461.8739432

>  <Cat> (501)
S2765

>  <Name> (501)
MK-2048

>  <Synonyms> (501)
N/A

>  <Target> (501)
Integrase

>  <Form> (501)
free base

>  <CAS> (501)
869901-69-9

>  <URL> (501)
http://selleckchem.com/products/mk-2048.html

$$$$
SB505124.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (502)
573

>  <Formula> (502)
C20H21N3O2

>  <MolWeight> (502)
335.39964

>  <Cat> (502)
S2186

>  <Name> (502)
SB505124

>  <Synonyms> (502)
N/A

>  <Target> (502)
TGF-beta/Smad

>  <Form> (502)
free base

>  <CAS> (502)
694433-59-5

>  <URL> (502)
http://selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (503)
574

>  <Formula> (503)
C24H25N5O5S

>  <MolWeight> (503)
495.5508

>  <Cat> (503)
S2774

>  <Name> (503)
MK-2461

>  <Synonyms> (503)
N/A

>  <Target> (503)
c-Met,FGFR,PDGFR,RON

>  <Form> (503)
free base

>  <CAS> (503)
917879-39-1

>  <URL> (503)
http://selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/04092413262D

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   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (504)
575

>  <Formula> (504)
C14H11N3O3S

>  <MolWeight> (504)
301.32044

>  <Cat> (504)
S2775

>  <Name> (504)
Nocodazole (R17934)

>  <Synonyms> (504)
Oncodazole, NSC238159

>  <Target> (504)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (504)
free base

>  <CAS> (504)
31430-18-9

>  <URL> (504)
http://selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/04092413262D

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576

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N/A

>  <Target> (505)
Apoptosis related,Dehydrogenase

>  <Form> (505)
free base

>  <CAS> (505)
95809-78-2

>  <URL> (505)
http://selleckchem.com/products/cpi-613.html

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S2777

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PF-5274857

>  <Synonyms> (506)
N/A

>  <Target> (506)
Hedgehog/Smoothened

>  <Form> (506)
free base

>  <CAS> (506)
1373615-35-0

>  <URL> (506)
http://selleckchem.com/products/pf-5274857.html

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578

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GW842166X

>  <Synonyms> (507)
N/A

>  <Target> (507)
Cannabinoid Receptor

>  <Form> (507)
free base

>  <CAS> (507)
666260-75-9

>  <URL> (507)
http://selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/04092413262D

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M344

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HDAC

>  <Form> (508)
free base

>  <CAS> (508)
251456-60-7

>  <URL> (508)
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E3 Ligase ,p53

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free base

>  <CAS> (509)
213261-59-7

>  <URL> (509)
http://selleckchem.com/products/rita-nsc-652287.html

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AZD2014.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (510)
581

>  <Formula> (510)
C25H30N6O3

>  <MolWeight> (510)
462.5441

>  <Cat> (510)
S2783

>  <Name> (510)
Vistusertib (AZD2014)

>  <Synonyms> (510)
N/A

>  <Target> (510)
Apoptosis related,Autophagy,mTOR

>  <Form> (510)
free base

>  <CAS> (510)
1009298-59-2

>  <URL> (510)
http://selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (511)
582

>  <Formula> (511)
C26H25ClF3N5O3

>  <MolWeight> (511)
547.9566096

>  <Cat> (511)
S2784

>  <Name> (511)
TAK-285

>  <Synonyms> (511)
N/A

>  <Target> (511)
EGFR,HER2

>  <Form> (511)
free base

>  <CAS> (511)
871026-44-7

>  <URL> (511)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (512)
583

>  <Formula> (512)
C19H16ClNO4

>  <MolWeight> (512)
357.78764

>  <Cat> (512)
S2785

>  <Name> (512)
A-803467

>  <Synonyms> (512)
N/A

>  <Target> (512)
Sodium Channel

>  <Form> (512)
free base

>  <CAS> (512)
944261-79-4

>  <URL> (512)
http://selleckchem.com/products/a-803467.html

$$$$
CP-690550.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (513)
585

>  <Formula> (513)
C16H20N6O

>  <MolWeight> (513)
312.3696

>  <Cat> (513)
S2789

>  <Name> (513)
Tofacitinib (CP-690550)

>  <Synonyms> (513)
Tasocitinib

>  <Target> (513)
Apoptosis related,JAK

>  <Form> (513)
free base

>  <CAS> (513)
477600-75-2

>  <URL> (513)
http://selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/04092413262D

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   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6762    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8504    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 21 27  1  0  0  0  0
 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (514)
586

>  <Formula> (514)
C20H24N4O4

>  <MolWeight> (514)
384.42896

>  <Cat> (514)
S2790

>  <Name> (514)
Istradefylline

>  <Synonyms> (514)
KW-6002

>  <Target> (514)
Adenosine Receptor

>  <Form> (514)
free base

>  <CAS> (514)
155270-99-8

>  <URL> (514)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/04092413262D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (515)
587

>  <Formula> (515)
C26H25F9N2O4

>  <MolWeight> (515)
600.4733288

>  <Cat> (515)
S2792

>  <Name> (515)
Torcetrapib

>  <Synonyms> (515)
CP-529414

>  <Target> (515)
CETP

>  <Form> (515)
free base

>  <CAS> (515)
262352-17-0

>  <URL> (515)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (516)
588

>  <Formula> (516)
C17H14BrN3O

>  <MolWeight> (516)
356.21656

>  <Cat> (516)
S2796

>  <Name> (516)
WP1066

>  <Synonyms> (516)
N/A

>  <Target> (516)
Apoptosis related,JAK,STAT

>  <Form> (516)
free base

>  <CAS> (516)
857064-38-1

>  <URL> (516)
http://selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (517)
589

>  <Formula> (517)
C14H24N2O3

>  <MolWeight> (517)
268.35196

>  <Cat> (517)
S3019

>  <Name> (517)
Ciclopirox ethanolamine

>  <Synonyms> (517)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (517)
ATPase,Fungal

>  <Form> (517)
Ethanolamine

>  <CAS> (517)
41621-49-2

>  <URL> (517)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (518)
590

>  <Formula> (518)
C22H21Cl3N4O

>  <MolWeight> (518)
463.78734

>  <Cat> (518)
S3021

>  <Name> (518)
Rimonabant (SR141716)

>  <Synonyms> (518)
SR141716

>  <Target> (518)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (518)
free base

>  <CAS> (518)
168273-06-1

>  <URL> (518)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/04092413262D

 62 67  0  0  0  0  0  0  0  0999 V2000
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   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6694    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6613    9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    7.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0411    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9487    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    5.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
  7 21  2  0  0  0  0
  8 22  1  1  0  0  0
 22 23  1  0  0  0  0
  4 24  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 37  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  1  1  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 30 59  1  0  0  0  0
 17 59  1  6  0  0  0
 25 60  1  0  0  0  0
  3 60  1  6  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (519)
591

>  <Formula> (519)
C45H57NO14

>  <MolWeight> (519)
835.93238

>  <Cat> (519)
S3022

>  <Name> (519)
Cabazitaxel (XRP6258)

>  <Synonyms> (519)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (519)
Autophagy,Microtubule Associated

>  <Form> (519)
free base

>  <CAS> (519)
183133-96-2

>  <URL> (519)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (520)
592

>  <Formula> (520)
C12H17NO3

>  <MolWeight> (520)
223.26828

>  <Cat> (520)
S3023

>  <Name> (520)
Bufexamac

>  <Synonyms> (520)
Bufexamic acid

>  <Target> (520)
COX,IFN

>  <Form> (520)
free base

>  <CAS> (520)
2438-72-4

>  <URL> (520)
http://selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.8249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
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  6  9  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (521)
593

>  <Formula> (521)
C9H7Cl2N5

>  <MolWeight> (521)
256.09138

>  <Cat> (521)
S3024

>  <Name> (521)
Lamotrigine

>  <Synonyms> (521)
BW-430C,LTG

>  <Target> (521)
5-HT Receptor,Sodium Channel

>  <Form> (521)
free base

>  <CAS> (521)
84057-84-1

>  <URL> (521)
http://selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (522)
594

>  <Formula> (522)
C7H7FO2S

>  <MolWeight> (522)
174.1926832

>  <Cat> (522)
S3025

>  <Name> (522)
PMSF

>  <Synonyms> (522)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (522)
Cysteine Protease,Serine Protease

>  <Form> (522)
free base

>  <CAS> (522)
329-98-6

>  <URL> (522)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (523)
595

>  <Formula> (523)
C14H12O4

>  <MolWeight> (523)
244.24268

>  <Cat> (523)
S3026

>  <Name> (523)
Piceatannol

>  <Synonyms> (523)
N/A

>  <Target> (523)
Arginase,Syk

>  <Form> (523)
free base

>  <CAS> (523)
10083-24-6

>  <URL> (523)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (524)
596

>  <Formula> (524)
C25H22N6O2

>  <MolWeight> (524)
438.48118

>  <Cat> (524)
S2791

>  <Name> (524)
Sotrastaurin (AEB071)

>  <Synonyms> (524)
AEB071

>  <Target> (524)
PKC

>  <Form> (524)
free base

>  <CAS> (524)
425637-18-9

>  <URL> (524)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
VU 0357121.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (525)
597

>  <Formula> (525)
C17H17F2NO2

>  <MolWeight> (525)
305.3191864

>  <Cat> (525)
S2795

>  <Name> (525)
VU 0357121

>  <Synonyms> (525)
N/A

>  <Target> (525)
GluR

>  <Form> (525)
free base

>  <CAS> (525)
433967-28-3

>  <URL> (525)
http://selleckchem.com/products/vu-0357121.html

$$$$
Lonafarnib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (526)
598

>  <Formula> (526)
C27H31Br2ClN4O2

>  <MolWeight> (526)
638.82164

>  <Cat> (526)
S2797

>  <Name> (526)
Lonafarnib (SCH66336)

>  <Synonyms> (526)
SCH66336

>  <Target> (526)
Ras,Transferase

>  <Form> (526)
free base

>  <CAS> (526)
193275-84-2

>  <URL> (526)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/04092413262D

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    9.0330    8.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (527)
599

>  <Formula> (527)
C27H44O7

>  <MolWeight> (527)
480.63406

>  <Cat> (527)
S2417

>  <Name> (527)
20-Hydroxyecdysone

>  <Synonyms> (527)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (527)
ADC Cytotoxin,Caspase

>  <Form> (527)
free base

>  <CAS> (527)
5289-74-7

>  <URL> (527)
http://selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (528)
600

>  <Formula> (528)
C9H14ClNO2

>  <MolWeight> (528)
203.66596

>  <Cat> (528)
S2438

>  <Name> (528)
Synephrine HCl

>  <Synonyms> (528)
N/A

>  <Target> (528)
Adrenergic Receptor

>  <Form> (528)
Hydrochloride

>  <CAS> (528)
5985-28-4

>  <URL> (528)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
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 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (529)
601

>  <Formula> (529)
C26H22N2O2

>  <MolWeight> (529)
394.46508

>  <Cat> (529)
S2804

>  <Name> (529)
Sirtinol

>  <Synonyms> (529)
N/A

>  <Target> (529)
Sirtuin

>  <Form> (529)
free base

>  <CAS> (529)
410536-97-9

>  <URL> (529)
http://selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/04092413262D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2101    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (530)
603

>  <Formula> (530)
C26H32N2O

>  <MolWeight> (530)
388.54508

>  <Cat> (530)
S2803

>  <Name> (530)
Galeterone

>  <Synonyms> (530)
TOK-001

>  <Target> (530)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (530)
free base

>  <CAS> (530)
851983-85-2

>  <URL> (530)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04092413262D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3778   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5306    6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2723   13.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249   11.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9575   12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6961    6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (531)
604

>  <Formula> (531)
C41H42N4O8

>  <MolWeight> (531)
718.79418

>  <Cat> (531)
S1786

>  <Name> (531)
Verteporfin (CL 318952)

>  <Synonyms> (531)
CL 318952, Visudyne

>  <Target> (531)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (531)
free base

>  <CAS> (531)
129497-78-5

>  <URL> (531)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (532)
605

>  <Formula> (532)
C38H54N6O11S

>  <MolWeight> (532)
802.93396

>  <Cat> (532)
S1457

>  <Name> (532)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (532)
BMS-232632-05, Reyataz

>  <Target> (532)
HIV Protease

>  <Form> (532)
Sulfate

>  <CAS> (532)
229975-97-7

>  <URL> (532)
http://selleckchem.com/products/Atazanavir.html

$$$$
AZD4547.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (533)
606

>  <Formula> (533)
C26H33N5O3

>  <MolWeight> (533)
463.57192

>  <Cat> (533)
S2801

>  <Name> (533)
AZD4547

>  <Synonyms> (533)
ABSK 091

>  <Target> (533)
FGFR

>  <Form> (533)
free base

>  <CAS> (533)
1035270-39-3

>  <URL> (533)
http://selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/04092413262D

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Ipatasertib (GDC-0068)

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RG7440

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Akt

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free base

>  <CAS> (534)
1001264-89-6

>  <URL> (534)
http://selleckchem.com/products/gdc-0068.html

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609

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C23H20F3N5O2S2

>  <MolWeight> (535)
519.5624096

>  <Cat> (535)
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>  <Name> (535)
Dabrafenib (GSK2118436)

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GSK2118436A

>  <Target> (535)
Raf

>  <Form> (535)
free base

>  <CAS> (535)
1195765-45-7

>  <URL> (535)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

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610

>  <Formula> (536)
C18H24N2OS

>  <MolWeight> (536)
316.46096

>  <Cat> (536)
S2816

>  <Name> (536)
Tyrphostin AG 879

>  <Synonyms> (536)
AG 879

>  <Target> (536)
HER2

>  <Form> (536)
free base

>  <CAS> (536)
148741-30-4

>  <URL> (536)
http://selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (537)
611

>  <Formula> (537)
C24H15F3N4O

>  <MolWeight> (537)
432.3973096

>  <Cat> (537)
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>  <Name> (537)
Torin 2

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N/A

>  <Target> (537)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (537)
free base

>  <CAS> (537)
1223001-51-1

>  <URL> (537)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/04092413262D

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Alpelisib (BYL719)

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N/A

>  <Target> (538)
PI3K

>  <Form> (538)
free base

>  <CAS> (538)
1217486-61-7

>  <URL> (538)
http://selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/04092413262D

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  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (539)
613

>  <Formula> (539)
C17H25N3O2

>  <MolWeight> (539)
303.3993

>  <Cat> (539)
S3033

>  <Name> (539)
Vildagliptin (LAF-237)

>  <Synonyms> (539)
NVP-LAF 237

>  <Target> (539)
DPP

>  <Form> (539)
free base

>  <CAS> (539)
274901-16-5

>  <URL> (539)
http://selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CEP33779.cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (540)
614

>  <Formula> (540)
C24H26N6O2S

>  <MolWeight> (540)
462.56724

>  <Cat> (540)
S2806

>  <Name> (540)
CEP-33779

>  <Synonyms> (540)
N/A

>  <Target> (540)
JAK

>  <Form> (540)
free base

>  <CAS> (540)
1257704-57-6

>  <URL> (540)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (541)
615

>  <Formula> (541)
C15H15N3O2

>  <MolWeight> (541)
269.2985

>  <Cat> (541)
S2818

>  <Name> (541)
Tacedinaline (CI994)

>  <Synonyms> (541)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (541)
HDAC

>  <Form> (541)
free base

>  <CAS> (541)
112522-64-2

>  <URL> (541)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/04092413262D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (542)
616

>  <Formula> (542)
C23H35NaO7

>  <MolWeight> (542)
446.50957

>  <Cat> (542)
S3036

>  <Name> (542)
Pravastatin sodium

>  <Synonyms> (542)
CS-514 Sodium

>  <Target> (542)
HMG-CoA Reductase

>  <Form> (542)
sodium

>  <CAS> (542)
81131-70-6

>  <URL> (542)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
NVP-TAE226.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (543)
618

>  <Formula> (543)
C23H25ClN6O3

>  <MolWeight> (543)
468.936

>  <Cat> (543)
S2820

>  <Name> (543)
TAE226 (NVP-TAE226)

>  <Synonyms> (543)
N/A

>  <Target> (543)
Apoptosis related,FAK,Pyk2

>  <Form> (543)
free base

>  <CAS> (543)
761437-28-9

>  <URL> (543)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (544)
619

>  <Formula> (544)
C15H10O7

>  <MolWeight> (544)
302.2357

>  <Cat> (544)
S2391

>  <Name> (544)
Quercetin (NSC 9221)

>  <Synonyms> (544)
Sophoretin, C.I. 75720

>  <Target> (544)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (544)
Free Base

>  <CAS> (544)
117-39-5

>  <URL> (544)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (545)
622

>  <Formula> (545)
C15H12O5

>  <MolWeight> (545)
272.25278

>  <Cat> (545)
S2394

>  <Name> (545)
Naringenin

>  <Synonyms> (545)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (545)
P450 (e.g. CYP17)

>  <Form> (545)
free base

>  <CAS> (545)
480-41-1

>  <URL> (545)
http://selleckchem.com/products/naringenin.html

$$$$
Salidroside.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
623

>  <Formula> (546)
C14H20O7

>  <MolWeight> (546)
300.3044

>  <Cat> (546)
S2396

>  <Name> (546)
Salidroside

>  <Synonyms> (546)
Rhodioloside

>  <Target> (546)
Mitophagy,mTOR,PREP

>  <Form> (546)
free base

>  <CAS> (546)
10338-51-9

>  <URL> (546)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Pramipexole.cdx
csChFnd80/04092413262D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (547)
625

>  <Formula> (547)
C10H21Cl2N3OS

>  <MolWeight> (547)
302.26424

>  <Cat> (547)
S2011

>  <Name> (547)
Pramipexole 2HCl Monohydrate

>  <Synonyms> (547)
N/A

>  <Target> (547)
Dopamine Receptor

>  <Form> (547)
Dihydrochloride monohydrate

>  <CAS> (547)
191217-81-9

>  <URL> (547)
http://selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/04092413262D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (548)
627

>  <Formula> (548)
C33H34N6O6

>  <MolWeight> (548)
610.65966

>  <Cat> (548)
S2037

>  <Name> (548)
Candesartan Cilexetil

>  <Synonyms> (548)
TCV-116

>  <Target> (548)
Angiotensin Receptor

>  <Form> (548)
free base

>  <CAS> (548)
145040-37-5

>  <URL> (548)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (549)
630

>  <Formula> (549)
C21H26O2

>  <MolWeight> (549)
310.42994

>  <Cat> (549)
S2125

>  <Name> (549)
Mestranol

>  <Synonyms> (549)
N/A

>  <Target> (549)
Estrogen/progestogen Receptor

>  <Form> (549)
free base

>  <CAS> (549)
72-33-3

>  <URL> (549)
http://selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (550)
631

>  <Formula> (550)
C24H28N2O3

>  <MolWeight> (550)
392.49072

>  <Cat> (550)
S2126

>  <Name> (550)
Naftopidil

>  <Synonyms> (550)
KT-611

>  <Target> (550)
Adrenergic Receptor

>  <Form> (550)
Free Base

>  <CAS> (550)
57149-07-2

>  <URL> (550)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (551)
632

>  <Formula> (551)
C16H21NO3

>  <MolWeight> (551)
275.34284

>  <Cat> (551)
S2127

>  <Name> (551)
S-(+)-Rolipram

>  <Synonyms> (551)
N/A

>  <Target> (551)
PDE

>  <Form> (551)
free base

>  <CAS> (551)
85416-73-5

>  <URL> (551)
http://selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/04092413262D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (552)
633

>  <Formula> (552)
C34H50N2O11S

>  <MolWeight> (552)
694.8326

>  <Cat> (552)
S2130

>  <Name> (552)
Atropine sulfate monohydrate

>  <Synonyms> (552)
N/A

>  <Target> (552)
AChR,ADC Cytotoxin

>  <Form> (552)
Sulfate monohydrate

>  <CAS> (552)
5908-99-6

>  <URL> (552)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (553)
634

>  <Formula> (553)
C17H14Cl2F2N2O3

>  <MolWeight> (553)
403.2074664

>  <Cat> (553)
S2131

>  <Name> (553)
Roflumilast (B9302-107)

>  <Synonyms> (553)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (553)
PDE

>  <Form> (553)
free base

>  <CAS> (553)
162401-32-3

>  <URL> (553)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (554)
635

>  <Formula> (554)
C21H19ClN4O4

>  <MolWeight> (554)
426.85296

>  <Cat> (554)
S1164

>  <Name> (554)
Lenvatinib (E7080)

>  <Synonyms> (554)
N/A

>  <Target> (554)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (554)
free base

>  <CAS> (554)
417716-92-8

>  <URL> (554)
http://selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (555)
636

>  <Formula> (555)
C16H17FIN3O4

>  <MolWeight> (555)
461.2267532

>  <Cat> (555)
S2134

>  <Name> (555)
AZD8330

>  <Synonyms> (555)
ARRY704

>  <Target> (555)
MEK

>  <Form> (555)
free base

>  <CAS> (555)
869357-68-6

>  <URL> (555)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04092413262D

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (556)
638

>  <Formula> (556)
C24H31FO6

>  <MolWeight> (556)
434.4977432

>  <Cat> (556)
S3124

>  <Name> (556)
Dexamethasone Acetate

>  <Synonyms> (556)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (556)
Complement System,COVID-19,IL Receptor

>  <Form> (556)
free base

>  <CAS> (556)
1177-87-3

>  <URL> (556)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1322    8.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3446    9.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1683    7.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7209    4.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4818    6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 22 23  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (557)
639

>  <Formula> (557)
C24H32O4

>  <MolWeight> (557)
384.50848

>  <Cat> (557)
S3160

>  <Name> (557)
Ethynodiol diacetate

>  <Synonyms> (557)
8080 CB,Ethynodiol acetate

>  <Target> (557)
Estrogen/progestogen Receptor

>  <Form> (557)
free base

>  <CAS> (557)
297-76-7

>  <URL> (557)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.7745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  3  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (558)
640

>  <Formula> (558)
C17H22ClNO

>  <MolWeight> (558)
291.81568

>  <Cat> (558)
S3175

>  <Name> (558)
Atomoxetine HCl

>  <Synonyms> (558)
LY 139603 HCl

>  <Target> (558)
5-HT Receptor

>  <Form> (558)
HCl

>  <CAS> (558)
82248-59-7

>  <URL> (558)
http://selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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  3 13  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (559)
641

>  <Formula> (559)
C14H18N2O

>  <MolWeight> (559)
230.30552

>  <Cat> (559)
S2852

>  <Name> (559)
BRL-54443

>  <Synonyms> (559)
N/A

>  <Target> (559)
5-HT Receptor

>  <Form> (559)
free base

>  <CAS> (559)
57477-39-1

>  <URL> (559)
http://selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
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 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (560)
642

>  <Formula> (560)
C23H28N4O4S

>  <MolWeight> (560)
456.55782

>  <Cat> (560)
S2149

>  <Name> (560)
GSK1292263

>  <Synonyms> (560)
N/A

>  <Target> (560)
GPR

>  <Form> (560)
free base

>  <CAS> (560)
1032823-75-8

>  <URL> (560)
http://selleckchem.com/products/GSK1292263.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (561)
645

>  <Formula> (561)
C20H24ClN

>  <MolWeight> (561)
313.86426

>  <Cat> (561)
S3183

>  <Name> (561)
Amitriptyline HCl

>  <Synonyms> (561)
N/A

>  <Target> (561)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (561)
HCl

>  <CAS> (561)
549-18-8

>  <URL> (561)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (562)
646

>  <Formula> (562)
C26H26F3N3O3

>  <MolWeight> (562)
485.4981496

>  <Cat> (562)
S2151

>  <Name> (562)
Sonidegib (NVP-LDE225)

>  <Synonyms> (562)
Erismodegib

>  <Target> (562)
Hedgehog/Smoothened

>  <Form> (562)
free base

>  <CAS> (562)
956697-53-3

>  <URL> (562)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (563)
647

>  <Formula> (563)
C34H41N7O5

>  <MolWeight> (563)
627.73324

>  <Cat> (563)
S2154

>  <Name> (563)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (563)
BIBR-1048

>  <Target> (563)
Thrombin

>  <Form> (563)
free base

>  <CAS> (563)
211915-06-9

>  <URL> (563)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (564)
648

>  <Formula> (564)
C20H20N4O

>  <MolWeight> (564)
332.399

>  <Cat> (564)
S2158

>  <Name> (564)
KW-2449

>  <Synonyms> (564)
N/A

>  <Target> (564)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (564)
free base

>  <CAS> (564)
1000669-72-6

>  <URL> (564)
http://selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/04092413262D

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   13.7960    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6951    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7324    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (565)
650

>  <Formula> (565)
C24H16F6N6O

>  <MolWeight> (565)
518.4138592

>  <Cat> (565)
S2161

>  <Name> (565)
RAF265 (CHIR-265)

>  <Synonyms> (565)
N/A

>  <Target> (565)
Apoptosis related,Raf,VEGFR

>  <Form> (565)
free base

>  <CAS> (565)
927880-90-8

>  <URL> (565)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (566)
651

>  <Formula> (566)
C24H30ClN3O5

>  <MolWeight> (566)
475.9651

>  <Cat> (566)
S2170

>  <Name> (566)
Givinostat (ITF2357)

>  <Synonyms> (566)
N/A

>  <Target> (566)
HDAC

>  <Form> (566)
Chloride

>  <CAS> (566)
732302-99-7

>  <URL> (566)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/04092413262D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (567)
652

>  <Formula> (567)
C9H6O4

>  <MolWeight> (567)
178.14154

>  <Cat> (567)
S2554

>  <Name> (567)
Daphnetin

>  <Synonyms> (567)
N/A

>  <Target> (567)
EGFR,PKA,PKC

>  <Form> (567)
free base

>  <CAS> (567)
486-35-1

>  <URL> (567)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04092413262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (568)
653

>  <Formula> (568)
C7H17Cl2N2O3P

>  <MolWeight> (568)
279.101241

>  <Cat> (568)
S2057

>  <Name> (568)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (568)
Cytoxan Monohydrate

>  <Target> (568)
DNA alkylator

>  <Form> (568)
Monohydrate

>  <CAS> (568)
6055-19-2

>  <URL> (568)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (569)
654

>  <Formula> (569)
C19H20N4O

>  <MolWeight> (569)
320.3883

>  <Cat> (569)
S2178

>  <Name> (569)
AG-14361

>  <Synonyms> (569)
N/A

>  <Target> (569)
PARP

>  <Form> (569)
free base

>  <CAS> (569)
328543-09-5

>  <URL> (569)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (570)
655

>  <Formula> (570)
C23H25ClFN7O

>  <MolWeight> (570)
469.9423032

>  <Cat> (570)
S2179

>  <Name> (570)
Gandotinib (LY2784544)

>  <Synonyms> (570)
N/A

>  <Target> (570)
JAK

>  <Form> (570)
free base

>  <CAS> (570)
1229236-86-5

>  <URL> (570)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (571)
656

>  <Formula> (571)
C14H19BCl2N2O4

>  <MolWeight> (571)
361.02866

>  <Cat> (571)
S2180

>  <Name> (571)
Ixazomib (MLN2238)

>  <Synonyms> (571)
N/A

>  <Target> (571)
Autophagy,Proteasome

>  <Form> (571)
Free Base

>  <CAS> (571)
1072833-77-2

>  <URL> (571)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (572)
657

>  <Formula> (572)
C19H19ClN2

>  <MolWeight> (572)
310.82056

>  <Cat> (572)
S4012

>  <Name> (572)
Desloratadine

>  <Synonyms> (572)
SCH-34117, NSC 675447

>  <Target> (572)
Histamine Receptor

>  <Form> (572)
free base

>  <CAS> (572)
100643-71-8

>  <URL> (572)
http://selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218    6.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.7154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (573)
659

>  <Formula> (573)
C22H32ClNO3

>  <MolWeight> (573)
393.94738

>  <Cat> (573)
S3117

>  <Name> (573)
Oxybutynin hydrochloride

>  <Synonyms> (573)
MJ4309-1

>  <Target> (573)
AChR

>  <Form> (573)
hydrochloride

>  <CAS> (573)
1508-65-2

>  <URL> (573)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
MLN9708.cdx
csChFnd80/04092413262D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (574)
660

>  <Formula> (574)
C20H23BCl2N2O9

>  <MolWeight> (574)
517.12162

>  <Cat> (574)
S2181

>  <Name> (574)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (574)
N/A

>  <Target> (574)
Autophagy,Proteasome

>  <Form> (574)
free base

>  <CAS> (574)
1201902-80-8

>  <URL> (574)
http://selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (575)
661

>  <Formula> (575)
C31H34Cl2N2O3

>  <MolWeight> (575)
553.51926

>  <Cat> (575)
S2182

>  <Name> (575)
SB743921 HCl

>  <Synonyms> (575)
N/A

>  <Target> (575)
Kinesin

>  <Form> (575)
Hydrochloride

>  <CAS> (575)
940929-33-9

>  <URL> (575)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (576)
662

>  <Formula> (576)
C48H74O14

>  <MolWeight> (576)
875.09276

>  <Cat> (576)
S1351

>  <Name> (576)
Ivermectin (MK-933)

>  <Synonyms> (576)
MK-933

>  <Target> (576)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (576)
Free Base

>  <CAS> (576)
70288-86-7

>  <URL> (576)
http://selleckchem.com/products/Ivermectin.html

$$$$
Avasimibe.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (577)
664

>  <Formula> (577)
C29H43NO4S

>  <MolWeight> (577)
501.72102

>  <Cat> (577)
S2187

>  <Name> (577)
Avasimibe (CI-1011)

>  <Synonyms> (577)
PD-148515

>  <Target> (577)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (577)
free base

>  <CAS> (577)
166518-60-1

>  <URL> (577)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/04092413262D

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   12.1075    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (578)
665

>  <Formula> (578)
C23H25ClFN5O3

>  <MolWeight> (578)
473.9277032

>  <Cat> (578)
S2192

>  <Name> (578)
Sapitinib (AZD8931)

>  <Synonyms> (578)
N/A

>  <Target> (578)
EGFR,HER2

>  <Form> (578)
free base

>  <CAS> (578)
848942-61-0

>  <URL> (578)
http://selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (579)
666

>  <Formula> (579)
C27H28F3N5O2S

>  <MolWeight> (579)
543.6037296

>  <Cat> (579)
S2193

>  <Name> (579)
GSK461364

>  <Synonyms> (579)
GSK461364A

>  <Target> (579)
PLK

>  <Form> (579)
free base

>  <CAS> (579)
929095-18-1

>  <URL> (579)
http://selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (580)
667

>  <Formula> (580)
C28H29FN6O8S

>  <MolWeight> (580)
628.6286632

>  <Cat> (580)
S2194

>  <Name> (580)
R406

>  <Synonyms> (580)
N/A

>  <Target> (580)
Apoptosis related,FLT3,Syk

>  <Form> (580)
Besylate

>  <CAS> (580)
841290-81-1

>  <URL> (580)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (581)
668

>  <Formula> (581)
C24H30N6O2

>  <MolWeight> (581)
434.534

>  <Cat> (581)
S2195

>  <Name> (581)
Lexibulin (CYT997)

>  <Synonyms> (581)
SRI-32007

>  <Target> (581)
Microtubule Associated

>  <Form> (581)
free base

>  <CAS> (581)
917111-44-5

>  <URL> (581)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (582)
669

>  <Formula> (582)
C20H22F3N5O

>  <MolWeight> (582)
405.4167896

>  <Cat> (582)
S2198

>  <Name> (582)
SGI-1776 free base

>  <Synonyms> (582)
N/A

>  <Target> (582)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (582)
free base

>  <CAS> (582)
1025065-69-3

>  <URL> (582)
http://selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (583)
670

>  <Formula> (583)
C23H15ClF2N4O3

>  <MolWeight> (583)
468.8400064

>  <Cat> (583)
S2201

>  <Name> (583)
BMS-794833

>  <Synonyms> (583)
N/A

>  <Target> (583)
c-Met,RON,VEGFR

>  <Form> (583)
free base

>  <CAS> (583)
1174046-72-0

>  <URL> (583)
http://selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/04092413262D

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>  <Formula> (584)
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>  <Name> (584)
NVP-BHG712

>  <Synonyms> (584)
N/A

>  <Target> (584)
Bcr-Abl,Ephrin receptor,Raf,Src

>  <Form> (584)
free base

>  <CAS> (584)
940310-85-0

>  <URL> (584)
http://selleckchem.com/products/NVP-BHG712.html

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OSI 420.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (585)
672

>  <Formula> (585)
C21H22ClN3O4

>  <MolWeight> (585)
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>  <Cat> (585)
S2205

>  <Name> (585)
OSI-420

>  <Synonyms> (585)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (585)
EGFR

>  <Form> (585)
Hydrochloride

>  <CAS> (585)
183320-51-6

>  <URL> (585)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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PIK 293.cdx
csChFnd80/04092413262D

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673

>  <Formula> (586)
C22H19N7O

>  <MolWeight> (586)
397.43256

>  <Cat> (586)
S2207

>  <Name> (586)
PIK-293

>  <Synonyms> (586)
N/A

>  <Target> (586)
PI3K

>  <Form> (586)
free base

>  <CAS> (586)
900185-01-5

>  <URL> (586)
http://selleckchem.com/products/PIK-293.html

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csChFnd80/04092413262D

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>  <Mol_ID> (587)
674

>  <Formula> (587)
C19H26O3

>  <MolWeight> (587)
302.40794

>  <Cat> (587)
S2208

>  <Name> (587)
Formestane

>  <Synonyms> (587)
CGP-32349, NSC 282175

>  <Target> (587)
Aromatase

>  <Form> (587)
free base

>  <CAS> (587)
566-48-3

>  <URL> (587)
http://selleckchem.com/products/Formestane.html

$$$$
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csChFnd80/04092413262D

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675

>  <Formula> (588)
C18H16F2N6

>  <MolWeight> (588)
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>  <Cat> (588)
S2214

>  <Name> (588)
AZ 960

>  <Synonyms> (588)
N/A

>  <Target> (588)
Apoptosis related,JAK

>  <Form> (588)
free base

>  <CAS> (588)
905586-69-8

>  <URL> (588)
http://selleckchem.com/products/AZ-960.html

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   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (589)
676

>  <Formula> (589)
C23H26F2N2O4

>  <MolWeight> (589)
432.4603464

>  <Cat> (589)
S2215

>  <Name> (589)
DAPT (GSI-IX)

>  <Synonyms> (589)
LY-374973

>  <Target> (589)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (589)
free base

>  <CAS> (589)
208255-80-5

>  <URL> (589)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/04092413262D

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   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 13  2  0  0  0  0
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 18 19  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (590)
677

>  <Formula> (590)
C25H23F3N4O2

>  <MolWeight> (590)
468.4709296

>  <Cat> (590)
S2216

>  <Name> (590)
Mubritinib (TAK 165)

>  <Synonyms> (590)
N/A

>  <Target> (590)
HER2

>  <Form> (590)
free base

>  <CAS> (590)
366017-09-6

>  <URL> (590)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/04092413262D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
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 35 42  1  1  0  0  0
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M  END
>  <Mol_ID> (591)
678

>  <Formula> (591)
C33H45ClN4O9

>  <MolWeight> (591)
677.1848

>  <Cat> (591)
S2217

>  <Name> (591)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (591)
CPT-11 HCl Trihydrate

>  <Target> (591)
Topoisomerase

>  <Form> (591)
HCl & trihydrat

>  <CAS> (591)
136572-09-3

>  <URL> (591)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (592)
679

>  <Formula> (592)
C16H16N6O

>  <MolWeight> (592)
308.33784

>  <Cat> (592)
S2218

>  <Name> (592)
Torkinib (PP242)

>  <Synonyms> (592)
N/A

>  <Target> (592)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (592)
free base

>  <CAS> (592)
1092351-67-1

>  <URL> (592)
http://selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (593)
680

>  <Formula> (593)
C23H22N6O2

>  <MolWeight> (593)
414.45978

>  <Cat> (593)
S2219

>  <Name> (593)
Momelotinib (CYT387)

>  <Synonyms> (593)
LM-1149 , CYT11387

>  <Target> (593)
Apoptosis related,Autophagy,JAK

>  <Form> (593)
free base

>  <CAS> (593)
1056634-68-4

>  <URL> (593)
http://selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3272    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727    6.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (594)
681

>  <Formula> (594)
C27H27N5O2

>  <MolWeight> (594)
453.53558

>  <Cat> (594)
S2220

>  <Name> (594)
SB590885

>  <Synonyms> (594)
N/A

>  <Target> (594)
Raf

>  <Form> (594)
free base

>  <CAS> (594)
405554-55-4

>  <URL> (594)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 12 11  1  6  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
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 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (595)
682

>  <Formula> (595)
C22H18O11

>  <MolWeight> (595)
458.37172

>  <Cat> (595)
S2250

>  <Name> (595)
(-)-Epigallocatechin Gallate

>  <Synonyms> (595)
EGCG

>  <Target> (595)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (595)
free base

>  <CAS> (595)
989-51-5

>  <URL> (595)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (596)
688

>  <Formula> (596)
C20H30O5

>  <MolWeight> (596)
350.4492

>  <Cat> (596)
S2261

>  <Name> (596)
Andrographolide

>  <Synonyms> (596)
N/A

>  <Target> (596)
NF-¦ÊB

>  <Form> (596)
free base

>  <CAS> (596)
5508-58-7

>  <URL> (596)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
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  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (597)
689

>  <Formula> (597)
C15H10O5

>  <MolWeight> (597)
270.2369

>  <Cat> (597)
S2262

>  <Name> (597)
Apigenin (LY 080400)

>  <Synonyms> (597)
NSC 83244

>  <Target> (597)
P450 (e.g. CYP17)

>  <Form> (597)
free base

>  <CAS> (597)
520-36-5

>  <URL> (597)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
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  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (598)
690

>  <Formula> (598)
C12H16O7

>  <MolWeight> (598)
272.25124

>  <Cat> (598)
S2263

>  <Name> (598)
Arbutin

>  <Synonyms> (598)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (598)
Tyrosinase

>  <Form> (598)
free base

>  <CAS> (598)
497-76-7

>  <URL> (598)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (599)
692

>  <Formula> (599)
C30H48O5

>  <MolWeight> (599)
488.69912

>  <Cat> (599)
S2266

>  <Name> (599)
Asiatic Acid

>  <Synonyms> (599)
Dammarolic acid, Asiantic acid

>  <Target> (599)
p38 MAPK

>  <Form> (599)
free base

>  <CAS> (599)
464-92-6

>  <URL> (599)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  7 14  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (600)
693

>  <Formula> (600)
C15H10O5

>  <MolWeight> (600)
270.2369

>  <Cat> (600)
S2268

>  <Name> (600)
Baicalein

>  <Synonyms> (600)
N/A

>  <Target> (600)
P450 (e.g. CYP17),PREP

>  <Form> (600)
free base

>  <CAS> (600)
491-67-8

>  <URL> (600)
http://selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (601)
694

>  <Formula> (601)
C14H11N

>  <MolWeight> (601)
193.24384

>  <Cat> (601)
S2809

>  <Name> (601)
MPEP

>  <Synonyms> (601)
N/A

>  <Target> (601)
GluR

>  <Form> (601)
free base

>  <CAS> (601)
96206-92-7

>  <URL> (601)
http://selleckchem.com/products/mpep.html

$$$$
Baicalin.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (602)
695

>  <Formula> (602)
C21H18O11

>  <MolWeight> (602)
446.36102

>  <Cat> (602)
S2269

>  <Name> (602)
Baicalin (NSC-661431)

>  <Synonyms> (602)
N/A

>  <Target> (602)
GABA Receptor,PREP

>  <Form> (602)
free base

>  <CAS> (602)
21967-41-9

>  <URL> (602)
http://selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (603)
697

>  <Formula> (603)
C24H33ClN4O6

>  <MolWeight> (603)
508.99502

>  <Cat> (603)
S2228

>  <Name> (603)
Belnacasan (VX-765)

>  <Synonyms> (603)
N/A

>  <Target> (603)
Caspase

>  <Form> (603)
free base

>  <CAS> (603)
273404-37-8

>  <URL> (603)
http://selleckchem.com/products/VX-765.html

$$$$
Caffeic acid.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (604)
701

>  <Formula> (604)
C9H8O4

>  <MolWeight> (604)
180.15742

>  <Cat> (604)
S2277

>  <Name> (604)
Caffeic Acid

>  <Synonyms> (604)
N/A

>  <Target> (604)
Lipoxygenase,TRP Channel

>  <Form> (604)
free base

>  <CAS> (604)
331-39-5

>  <URL> (604)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (605)
705

>  <Formula> (605)
C19H20O3

>  <MolWeight> (605)
296.3603

>  <Cat> (605)
S2285

>  <Name> (605)
Cryptotanshinone

>  <Synonyms> (605)
Tanshinone C

>  <Target> (605)
Apoptosis related,Autophagy,STAT

>  <Form> (605)
free base

>  <CAS> (605)
35825-57-1

>  <URL> (605)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (606)
706

>  <Formula> (606)
C20H25ClN2O5

>  <MolWeight> (606)
408.8759

>  <Cat> (606)
S1905

>  <Name> (606)
Amlodipine

>  <Synonyms> (606)
UK-48340

>  <Target> (606)
Calcium Channel

>  <Form> (606)
free base

>  <CAS> (606)
88150-42-9

>  <URL> (606)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
Cytisine.cdx
csChFnd80/04092413262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (607)
708

>  <Formula> (607)
C11H14N2O

>  <MolWeight> (607)
190.24166

>  <Cat> (607)
S2287

>  <Name> (607)
Cytisine

>  <Synonyms> (607)
Baphitoxine,Sophorine

>  <Target> (607)
AChR

>  <Form> (607)
free base

>  <CAS> (607)
485-35-8

>  <URL> (607)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
Emodin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (608)
711

>  <Formula> (608)
C15H10O5

>  <MolWeight> (608)
270.2369

>  <Cat> (608)
S2295

>  <Name> (608)
Emodin

>  <Synonyms> (608)
N/A

>  <Target> (608)
Dehydrogenase

>  <Form> (608)
free base

>  <CAS> (608)
518-82-1

>  <URL> (608)
http://selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (609)
712

>  <Formula> (609)
C30H46O4

>  <MolWeight> (609)
470.68384

>  <Cat> (609)
S2296

>  <Name> (609)
Enoxolone

>  <Synonyms> (609)
Glycyrrhetin

>  <Target> (609)
Dehydrogenase

>  <Form> (609)
free base

>  <CAS> (609)
471-53-4

>  <URL> (609)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (610)
713

>  <Formula> (610)
C20H16N2O5

>  <MolWeight> (610)
364.35144

>  <Cat> (610)
S2423

>  <Name> (610)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (610)
10-HCPT

>  <Target> (610)
Topoisomerase

>  <Form> (610)
free base

>  <CAS> (610)
19685-09-7

>  <URL> (610)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (611)
714

>  <Formula> (611)
C15H10O6

>  <MolWeight> (611)
286.2363

>  <Cat> (611)
S2298

>  <Name> (611)
Fisetin

>  <Synonyms> (611)
N/A

>  <Target> (611)
Sirtuin

>  <Form> (611)
free base

>  <CAS> (611)
528-48-3

>  <URL> (611)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Fumalic acid.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (612)
716

>  <Formula> (612)
C10H10O4

>  <MolWeight> (612)
194.184

>  <Cat> (612)
S2300

>  <Name> (612)
Ferulic Acid

>  <Synonyms> (612)
Fumalic Acid

>  <Target> (612)
FGFR

>  <Form> (612)
free base

>  <CAS> (612)
1135-24-6

>  <URL> (612)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04092413262D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (613)
717

>  <Formula> (613)
C42H62O16

>  <MolWeight> (613)
822.93208

>  <Cat> (613)
S2302

>  <Name> (613)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (613)
N/A

>  <Target> (613)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (613)
free base

>  <CAS> (613)
1405-86-3

>  <URL> (613)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/04092413262D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (614)
718

>  <Formula> (614)
C11H14N2

>  <MolWeight> (614)
174.24226

>  <Cat> (614)
S2304

>  <Name> (614)
Gramine

>  <Synonyms> (614)
N/A

>  <Target> (614)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (614)
free base

>  <CAS> (614)
87-52-5

>  <URL> (614)
http://selleckchem.com/products/Gramine.html

$$$$
Rotundine.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 27  1  6  0  0  0
M  END
>  <Mol_ID> (615)
720

>  <Formula> (615)
C21H25NO4

>  <MolWeight> (615)
355.4275

>  <Cat> (615)
S2437

>  <Name> (615)
Rotundine

>  <Synonyms> (615)
L-tetrahydropalmatine, L-THP

>  <Target> (615)
Dopamine Receptor

>  <Form> (615)
free base

>  <CAS> (615)
483-14-7

>  <URL> (615)
http://selleckchem.com/products/rotundine.html

$$$$
Tolbutamide.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (616)
721

>  <Formula> (616)
C12H18N2O3S

>  <MolWeight> (616)
270.34792

>  <Cat> (616)
S2443

>  <Name> (616)
Tolbutamide?(HLS 831)

>  <Synonyms> (616)
HLS 831

>  <Target> (616)
Potassium Channel

>  <Form> (616)
free base

>  <CAS> (616)
64-77-7

>  <URL> (616)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (617)
722

>  <Formula> (617)
C16H14O6

>  <MolWeight> (617)
302.27876

>  <Cat> (617)
S2308

>  <Name> (617)
Hesperetin

>  <Synonyms> (617)
N/A

>  <Target> (617)
Histamine Receptor,TGF-beta/Smad

>  <Form> (617)
free base

>  <CAS> (617)
520-33-2

>  <URL> (617)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (618)
725

>  <Formula> (618)
C24H40O4

>  <MolWeight> (618)
392.572

>  <Cat> (618)
S2311

>  <Name> (618)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (618)
NSC 60672

>  <Target> (618)
GPCR19

>  <Form> (618)
free base

>  <CAS> (618)
83-49-8

>  <URL> (618)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/04092413262D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 15 46  2  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (619)
726

>  <Formula> (619)
C33H40O15

>  <MolWeight> (619)
676.6617

>  <Cat> (619)
S2312

>  <Name> (619)
Icariin

>  <Synonyms> (619)
N/A

>  <Target> (619)
PDE

>  <Form> (619)
free base

>  <CAS> (619)
489-32-7

>  <URL> (619)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (620)
727

>  <Formula> (620)
C9H9NO

>  <MolWeight> (620)
147.17386

>  <Cat> (620)
S2313

>  <Name> (620)
Indole-3-carbinol

>  <Synonyms> (620)
N/A

>  <Target> (620)
NF-¦ÊB

>  <Form> (620)
free base

>  <CAS> (620)
700-06-1

>  <URL> (620)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (621)
728

>  <Formula> (621)
C15H10O6

>  <MolWeight> (621)
286.2363

>  <Cat> (621)
S2314

>  <Name> (621)
Kaempferol (NSC 407289)

>  <Synonyms> (621)
Robigenin

>  <Target> (621)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (621)
free base

>  <CAS> (621)
520-18-3

>  <URL> (621)
http://selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/04092413262D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (622)
731

>  <Formula> (622)
C26H30O8

>  <MolWeight> (622)
470.5116

>  <Cat> (622)
S2319

>  <Name> (622)
Limonin

>  <Synonyms> (622)
N/A

>  <Target> (622)
HIV Protease

>  <Form> (622)
free base

>  <CAS> (622)
1180-71-8

>  <URL> (622)
http://selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (623)
732

>  <Formula> (623)
C15H10O6

>  <MolWeight> (623)
286.2363

>  <Cat> (623)
S2320

>  <Name> (623)
Luteolin

>  <Synonyms> (623)
Luteoline, Luteolol, Digitoflavone

>  <Target> (623)
ADC Cytotoxin,PDE

>  <Form> (623)
free base

>  <CAS> (623)
491-70-3

>  <URL> (623)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (624)
733

>  <Formula> (624)
C18H18O2

>  <MolWeight> (624)
266.33432

>  <Cat> (624)
S2321

>  <Name> (624)
Magnolol

>  <Synonyms> (624)
NSC 293099

>  <Target> (624)
Fungal,NF-¦ÊB

>  <Form> (624)
free base

>  <CAS> (624)
528-43-8

>  <URL> (624)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (625)
734

>  <Formula> (625)
C15H24N2O

>  <MolWeight> (625)
248.36386

>  <Cat> (625)
S2322

>  <Name> (625)
(+)-Matrine

>  <Synonyms> (625)
N/A

>  <Target> (625)
Opioid Receptor

>  <Form> (625)
free base

>  <CAS> (625)
519-02-8

>  <URL> (625)
http://selleckchem.com/products/matrine.html

$$$$
Myricetin.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (626)
736

>  <Formula> (626)
C15H10O8

>  <MolWeight> (626)
318.2351

>  <Cat> (626)
S2326

>  <Name> (626)
Myricetin

>  <Synonyms> (626)
Cannabiscetin

>  <Target> (626)
MEK

>  <Form> (626)
free base

>  <CAS> (626)
529-44-2

>  <URL> (626)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 20 15  1  0  0  0  0
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 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (627)
737

>  <Formula> (627)
C21H20O12

>  <MolWeight> (627)
464.3763

>  <Cat> (627)
S2327

>  <Name> (627)
Myricitrin

>  <Synonyms> (627)
Myricitrine

>  <Target> (627)
PKC

>  <Form> (627)
free base

>  <CAS> (627)
17912-87-7

>  <URL> (627)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Naringin.cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  1  6  0  0  0
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 23 35  1  1  0  0  0
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 31 37  1  6  0  0  0
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M  END
>  <Mol_ID> (628)
739

>  <Formula> (628)
C27H32O14

>  <MolWeight> (628)
580.53458

>  <Cat> (628)
S2329

>  <Name> (628)
Naringin

>  <Synonyms> (628)
Naringoside

>  <Target> (628)
P450 (e.g. CYP17)

>  <Form> (628)
free base

>  <CAS> (628)
10236-47-2

>  <URL> (628)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 12 19  1  0  0  0  0
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 25 20  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (629)
741

>  <Formula> (629)
C21H22O8

>  <MolWeight> (629)
402.39458

>  <Cat> (629)
S2333

>  <Name> (629)
Nobiletin (NSC 76751)

>  <Synonyms> (629)
Hexamethoxyflavone

>  <Target> (629)
MMP

>  <Form> (629)
free base

>  <CAS> (629)
478-01-3

>  <URL> (629)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Paeonol.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (630)
747

>  <Formula> (630)
C9H10O3

>  <MolWeight> (630)
166.1739

>  <Cat> (630)
S2339

>  <Name> (630)
Paeonol

>  <Synonyms> (630)
Peonol

>  <Target> (630)
MAO

>  <Form> (630)
free base

>  <CAS> (630)
552-41-0

>  <URL> (630)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (631)
748

>  <Formula> (631)
C15H20O3

>  <MolWeight> (631)
248.3175

>  <Cat> (631)
S2341

>  <Name> (631)
(-)-Parthenolide

>  <Synonyms> (631)
N/A

>  <Target> (631)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (631)
free base

>  <CAS> (631)
20554-84-1

>  <URL> (631)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (632)
749

>  <Formula> (632)
C15H14O5

>  <MolWeight> (632)
274.26866

>  <Cat> (632)
S2342

>  <Name> (632)
Phloretin (RJC 02792)

>  <Synonyms> (632)
NSC 407292, Dihydronaringenin

>  <Target> (632)
SGLT

>  <Form> (632)
free base

>  <CAS> (632)
60-82-2

>  <URL> (632)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (633)
750

>  <Formula> (633)
C21H24O10

>  <MolWeight> (633)
436.40926

>  <Cat> (633)
S2343

>  <Name> (633)
Phlorizin

>  <Synonyms> (633)
Phloridzin

>  <Target> (633)
ATPase,SGLT

>  <Form> (633)
free base

>  <CAS> (633)
60-81-1

>  <URL> (633)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (634)
751

>  <Formula> (634)
C17H19NO3

>  <MolWeight> (634)
285.33766

>  <Cat> (634)
S2344

>  <Name> (634)
Piperine

>  <Synonyms> (634)
1-Piperoylpiperidine

>  <Target> (634)
P450 (e.g. CYP17)

>  <Form> (634)
free base

>  <CAS> (634)
94-62-2

>  <URL> (634)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (635)
752

>  <Formula> (635)
C21H20O10

>  <MolWeight> (635)
432.3775

>  <Cat> (635)
S2346

>  <Name> (635)
Puerarin

>  <Synonyms> (635)
Kakonein

>  <Target> (635)
5-HT Receptor

>  <Form> (635)
free base

>  <CAS> (635)
3681-99-0

>  <URL> (635)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (636)
753

>  <Formula> (636)
C15H14O9

>  <MolWeight> (636)
338.26626

>  <Cat> (636)
S2347

>  <Name> (636)
Quercetin Dihydrate

>  <Synonyms> (636)
Sophoretin

>  <Target> (636)
PI3K,Sirtuin

>  <Form> (636)
Dihydrate

>  <CAS> (636)
6151-25-3

>  <URL> (636)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/04092413262D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (637)
754

>  <Formula> (637)
C18H13N3O

>  <MolWeight> (637)
287.31532

>  <Cat> (637)
S2349

>  <Name> (637)
Rutaecarpine

>  <Synonyms> (637)
Rutecarpine

>  <Target> (637)
COX

>  <Form> (637)
free base

>  <CAS> (637)
84-26-4

>  <URL> (637)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (638)
755

>  <Formula> (638)
C27H30O16

>  <MolWeight> (638)
610.5175

>  <Cat> (638)
S2350

>  <Name> (638)
Rutin

>  <Synonyms> (638)
Rutoside

>  <Target> (638)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (638)
free base

>  <CAS> (638)
153-18-4

>  <URL> (638)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (639)
756

>  <Formula> (639)
C13H18O7

>  <MolWeight> (639)
286.27782

>  <Cat> (639)
S2351

>  <Name> (639)
Salicin

>  <Synonyms> (639)
Salicoside,Salicine

>  <Target> (639)
COX

>  <Form> (639)
free base

>  <CAS> (639)
138-52-3

>  <URL> (639)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (640)
758

>  <Formula> (640)
C15H12O8

>  <MolWeight> (640)
320.25098

>  <Cat> (640)
S2399

>  <Name> (640)
Dihydromyricetin

>  <Synonyms> (640)
Ampeloptin

>  <Target> (640)
GABA Receptor,ROS

>  <Form> (640)
free base

>  <CAS> (640)
27200-12-0

>  <URL> (640)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/04092413262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (641)
759

>  <Formula> (641)
C9H9NaO5

>  <MolWeight> (641)
220.15453

>  <Cat> (641)
S2401

>  <Name> (641)
Sodium Danshensu

>  <Synonyms> (641)
N/A

>  <Target> (641)
P450 (e.g. CYP17)

>  <Form> (641)
Sodium Salt

>  <CAS> (641)
67920-52-9

>  <URL> (641)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (642)
760

>  <Formula> (642)
C15H12O4

>  <MolWeight> (642)
256.25338

>  <Cat> (642)
S2404

>  <Name> (642)
Isoliquiritigenin

>  <Synonyms> (642)
N/A

>  <Target> (642)
Aldose Reductase

>  <Form> (642)
free base

>  <CAS> (642)
961-29-5

>  <URL> (642)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (643)
761

>  <Formula> (643)
C15H22N2O

>  <MolWeight> (643)
246.34798

>  <Cat> (643)
S2405

>  <Name> (643)
Sophocarpine

>  <Synonyms> (643)
N/A

>  <Target> (643)
Potassium Channel

>  <Form> (643)
free base

>  <CAS> (643)
6483-15-4

>  <URL> (643)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (644)
762

>  <Formula> (644)
C15H10O4

>  <MolWeight> (644)
254.2375

>  <Cat> (644)
S2406

>  <Name> (644)
Chrysophanic Acid

>  <Synonyms> (644)
Chrysophanol

>  <Target> (644)
EGFR,mTOR

>  <Form> (644)
free base

>  <CAS> (644)
481-74-3

>  <URL> (644)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (645)
763

>  <Formula> (645)
C15H24O2

>  <MolWeight> (645)
236.34986

>  <Cat> (645)
S2407

>  <Name> (645)
Curcumol

>  <Synonyms> (645)
N/A

>  <Target> (645)
JAK

>  <Form> (645)
free base

>  <CAS> (645)
4871-97-0

>  <URL> (645)
http://selleckchem.com/products/Curcumol.html

$$$$
Amantadine HCl.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (646)
764

>  <Formula> (646)
C10H18ClN

>  <MolWeight> (646)
187.70962

>  <Cat> (646)
S2451

>  <Name> (646)
Amantadine HCl

>  <Synonyms> (646)
1-adamantanamine HCl

>  <Target> (646)
Dopamine Receptor

>  <Form> (646)
Hydrochloride

>  <CAS> (646)
665-66-7

>  <URL> (646)
http://selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Amfebutamone HCl.cdx
csChFnd80/04092413262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (647)
765

>  <Formula> (647)
C13H19Cl2NO

>  <MolWeight> (647)
276.20206

>  <Cat> (647)
S2452

>  <Name> (647)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (647)
Wellbutrin

>  <Target> (647)
AChR,Dopamine Receptor

>  <Form> (647)
Hydrochloride

>  <CAS> (647)
31677-93-7

>  <URL> (647)
http://selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Benserazide hydrochloride.cdx
csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (648)
766

>  <Formula> (648)
C10H16ClN3O5

>  <MolWeight> (648)
293.70414

>  <Cat> (648)
S2453

>  <Name> (648)
Benserazide HCl

>  <Synonyms> (648)
Ro-4-4602

>  <Target> (648)
Decarboxylase

>  <Form> (648)
Hydrochloride

>  <CAS> (648)
14919-77-8

>  <URL> (648)
http://selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (649)
767

>  <Formula> (649)
C18H29ClN2O

>  <MolWeight> (649)
324.88866

>  <Cat> (649)
S2454

>  <Name> (649)
Bupivacaine HCl

>  <Synonyms> (649)
N/A

>  <Target> (649)
Sodium Channel

>  <Form> (649)
Hydrochloride

>  <CAS> (649)
18010-40-7

>  <URL> (649)
http://selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

$$$$
Astragaloside A.cdx
csChFnd80/04092413262D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 36 38  1  1  0  0  0
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 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
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 49 44  1  0  0  0  0
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 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (650)
768

>  <Formula> (650)
C41H68O14

>  <MolWeight> (650)
784.97022

>  <Cat> (650)
S2415

>  <Name> (650)
Astragaloside A

>  <Synonyms> (650)
N/A

>  <Target> (650)
Calcium Channel

>  <Form> (650)
free base

>  <CAS> (650)
83207-58-3

>  <URL> (650)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/04092413262D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (651)
769

>  <Formula> (651)
C7H17ClN2O2

>  <MolWeight> (651)
196.67508

>  <Cat> (651)
S2455

>  <Name> (651)
Bethanechol chloride

>  <Synonyms> (651)
Myocholine,Urecholine

>  <Target> (651)
AChR

>  <Form> (651)
quaternary-N Chloride salt

>  <CAS> (651)
590-63-6

>  <URL> (651)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (652)
770

>  <Formula> (652)
C17H20Cl2N2S

>  <MolWeight> (652)
355.3251

>  <Cat> (652)
S2456

>  <Name> (652)
Chlorpromazine HCl

>  <Synonyms> (652)
Sonazine

>  <Target> (652)
Dopamine Receptor,Potassium Channel

>  <Form> (652)
Hydrochloride

>  <CAS> (652)
69-09-0

>  <URL> (652)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (653)
771

>  <Formula> (653)
C9H10Cl3N3

>  <MolWeight> (653)
266.5548

>  <Cat> (653)
S2458

>  <Name> (653)
Clonidine HCl

>  <Synonyms> (653)
Kapvay

>  <Target> (653)
Adrenergic Receptor,Autophagy

>  <Form> (653)
Hydrochloride

>  <CAS> (653)
4205-91-8

>  <URL> (653)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Clozapine.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (654)
772

>  <Formula> (654)
C18H19ClN4

>  <MolWeight> (654)
326.82326

>  <Cat> (654)
S2459

>  <Name> (654)
Clozapine

>  <Synonyms> (654)
HF 1854, LX 100-129

>  <Target> (654)
5-HT Receptor

>  <Form> (654)
free base

>  <CAS> (654)
5786-21-0

>  <URL> (654)
http://selleckchem.com/products/Clozapine(Clozaril).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (655)
773

>  <Formula> (655)
C16H14O4

>  <MolWeight> (655)
270.27996

>  <Cat> (655)
S3942

>  <Name> (655)
Cardamonin

>  <Synonyms> (655)
Alpinetin chalcone

>  <Target> (655)
TRP Channel

>  <Form> (655)
free base

>  <CAS> (655)
18956-16-6

>  <URL> (655)
http://selleckchem.com/products/cardamonin.html

$$$$
Domperidone.cdx
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (656)
774

>  <Formula> (656)
C22H24ClN5O2

>  <MolWeight> (656)
425.91126

>  <Cat> (656)
S2461

>  <Name> (656)
Domperidone

>  <Synonyms> (656)
N/A

>  <Target> (656)
Dopamine Receptor

>  <Form> (656)
free base

>  <CAS> (656)
57808-66-9

>  <URL> (656)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
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  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (657)
775

>  <Formula> (657)
C18H24O3

>  <MolWeight> (657)
288.38136

>  <Cat> (657)
S2466

>  <Name> (657)
Estriol

>  <Synonyms> (657)
NSC-12169

>  <Target> (657)
Estrogen/progestogen Receptor

>  <Form> (657)
free base

>  <CAS> (657)
50-27-1

>  <URL> (657)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/04092413262D

 39 36  0  0  0  0  0  0  0  0999 V2000
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   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (658)
778

>  <Formula> (658)
C30H60I3N3O3

>  <MolWeight> (658)
891.52911

>  <Cat> (658)
S2471

>  <Name> (658)
Gallamine Triethiodide

>  <Synonyms> (658)
N/A

>  <Target> (658)
AChR

>  <Form> (658)
tri-quaternary-N iodide salt

>  <CAS> (658)
65-29-2

>  <URL> (658)
http://selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (659)
779

>  <Formula> (659)
C18H22O2

>  <MolWeight> (659)
270.36608

>  <Cat> (659)
S2473

>  <Name> (659)
Hexestrol

>  <Synonyms> (659)
Bibenzyl

>  <Target> (659)
Estrogen/progestogen Receptor

>  <Form> (659)
free base

>  <CAS> (659)
84-16-2

>  <URL> (659)
http://selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  7  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (660)
780

>  <Formula> (660)
C29H31N7O

>  <MolWeight> (660)
493.60274

>  <Cat> (660)
S2475

>  <Name> (660)
Imatinib (STI571)

>  <Synonyms> (660)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (660)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (660)
free base

>  <CAS> (660)
152459-95-5

>  <URL> (660)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (661)
782

>  <Formula> (661)
C29H34Cl2N2O2

>  <MolWeight> (661)
513.49846

>  <Cat> (661)
S2480

>  <Name> (661)
Loperamide HCl

>  <Synonyms> (661)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (661)
Autophagy,Opioid Receptor

>  <Form> (661)
Hydrochloride

>  <CAS> (661)
34552-83-5

>  <URL> (661)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (662)
783

>  <Formula> (662)
C35H38N4O6

>  <MolWeight> (662)
610.69942

>  <Cat> (662)
S2481

>  <Name> (662)
Manidipine

>  <Synonyms> (662)
CV-4093,(¡À)-Manidipine

>  <Target> (662)
Calcium Channel

>  <Form> (662)
free base

>  <CAS> (662)
89226-50-6

>  <URL> (662)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (663)
784

>  <Formula> (663)
C26H23F2N3O4

>  <MolWeight> (663)
479.4753264

>  <Cat> (663)
S2714

>  <Name> (663)
LY411575

>  <Synonyms> (663)
N/A

>  <Target> (663)
Apoptosis related,Notch,Secretase

>  <Form> (663)
free base

>  <CAS> (663)
209984-57-6

>  <URL> (663)
http://selleckchem.com/products/ly-411575.html

$$$$
PCI-32765.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (664)
785

>  <Formula> (664)
C25H24N6O2

>  <MolWeight> (664)
440.49706

>  <Cat> (664)
S2680

>  <Name> (664)
Ibrutinib (PCI-32765)

>  <Synonyms> (664)
PCI-32765,Imbruvica

>  <Target> (664)
BTK,Target Protein Ligand

>  <Form> (664)
free base

>  <CAS> (664)
936563-96-1

>  <URL> (664)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (665)
786

>  <Formula> (665)
C28H32N4O3S

>  <MolWeight> (665)
504.64368

>  <Cat> (665)
S2718

>  <Name> (665)
TAK-901

>  <Synonyms> (665)
N/A

>  <Target> (665)
Aurora Kinase

>  <Form> (665)
free base

>  <CAS> (665)
934541-31-8

>  <URL> (665)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/04092413262D

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787

>  <Formula> (666)
C26H35N7O2S

>  <MolWeight> (666)
509.6668

>  <Cat> (666)
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>  <Name> (666)
TG101209

>  <Synonyms> (666)
N/A

>  <Target> (666)
c-RET,FLT3,JAK

>  <Form> (666)
free base

>  <CAS> (666)
936091-14-4

>  <URL> (666)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/04092413262D

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>  <Formula> (667)
C25H24F2N2O3

>  <MolWeight> (667)
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>  <Cat> (667)
S2694

>  <Name> (667)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (667)
Fxr 450

>  <Target> (667)
FXR

>  <Form> (667)
free base

>  <CAS> (667)
629664-81-9

>  <URL> (667)
http://selleckchem.com/products/way-362450.html

$$$$
AMG900.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (668)
789

>  <Formula> (668)
C28H21N7OS

>  <MolWeight> (668)
503.57764

>  <Cat> (668)
S2719

>  <Name> (668)
AMG-900

>  <Synonyms> (668)
N/A

>  <Target> (668)
Aurora Kinase

>  <Form> (668)
free base

>  <CAS> (668)
945595-80-2

>  <URL> (668)
http://selleckchem.com/products/amg-900.html

$$$$
Manidipine HCl.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (669)
790

>  <Formula> (669)
C35H40Cl2N4O6

>  <MolWeight> (669)
683.6213

>  <Cat> (669)
S2482

>  <Name> (669)
Manidipine 2HCl

>  <Synonyms> (669)
CV-4093

>  <Target> (669)
Calcium Channel

>  <Form> (669)
Dihydrochloride

>  <CAS> (669)
89226-75-5

>  <URL> (669)
http://selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

$$$$
Milrinone.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (670)
791

>  <Formula> (670)
C12H9N3O

>  <MolWeight> (670)
211.21936

>  <Cat> (670)
S2484

>  <Name> (670)
Milrinone

>  <Synonyms> (670)
Win 47203,Primacor

>  <Target> (670)
PDE

>  <Form> (670)
free base

>  <CAS> (670)
78415-72-2

>  <URL> (670)
http://selleckchem.com/products/Milrinone(Primacor).html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (671)
792

>  <Formula> (671)
C22H30Cl2N4O6

>  <MolWeight> (671)
517.4028

>  <Cat> (671)
S2485

>  <Name> (671)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (671)
NSC-301739 2HCl

>  <Target> (671)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (671)
Dihydrochloride

>  <CAS> (671)
70476-82-3

>  <URL> (671)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
nateglinide.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (672)
795

>  <Formula> (672)
C19H27NO3

>  <MolWeight> (672)
317.42258

>  <Cat> (672)
S2489

>  <Name> (672)
Nateglinide

>  <Synonyms> (672)
Starlix,A-4166,SDZ DJN 608

>  <Target> (672)
Potassium Channel

>  <Form> (672)
free base

>  <CAS> (672)
105816-04-4

>  <URL> (672)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Nitrendipine.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (673)
796

>  <Formula> (673)
C18H20N2O6

>  <MolWeight> (673)
360.3612

>  <Cat> (673)
S2491

>  <Name> (673)
Nitrendipine

>  <Synonyms> (673)
Bayotensin

>  <Target> (673)
Autophagy,Calcium Channel

>  <Form> (673)
free base

>  <CAS> (673)
39562-70-4

>  <URL> (673)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Olanzapine.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (674)
798

>  <Formula> (674)
C17H20N4S

>  <MolWeight> (674)
312.4325

>  <Cat> (674)
S2493

>  <Name> (674)
Olanzapine

>  <Synonyms> (674)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (674)
5-HT Receptor,Dopamine Receptor

>  <Form> (674)
free base

>  <CAS> (674)
132539-06-1

>  <URL> (674)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (675)
799

>  <Formula> (675)
C21H24ClNO3

>  <MolWeight> (675)
373.87316

>  <Cat> (675)
S2494

>  <Name> (675)
Olopatadine HCl

>  <Synonyms> (675)
ALO4943A,KW4679

>  <Target> (675)
Histamine Receptor

>  <Form> (675)
Hydrochloride

>  <CAS> (675)
140462-76-6

>  <URL> (675)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (676)
800

>  <Formula> (676)
C13H12N2O2

>  <MolWeight> (676)
228.24658

>  <Cat> (676)
S2496

>  <Name> (676)
Ozagrel

>  <Synonyms> (676)
OKY-046

>  <Target> (676)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (676)
free base

>  <CAS> (676)
82571-53-7

>  <URL> (676)
http://selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/04092413262D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (677)
801

>  <Formula> (677)
C35H60Br2N2O4

>  <MolWeight> (677)
732.6699

>  <Cat> (677)
S2497

>  <Name> (677)
Pancuronium dibromide

>  <Synonyms> (677)
Pavulon

>  <Target> (677)
AChR

>  <Form> (677)
di-quaternary-N bromide salt

>  <CAS> (677)
15500-66-0

>  <URL> (677)
http://selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (678)
802

>  <Formula> (678)
C25H17F2N5O3S

>  <MolWeight> (678)
505.4959864

>  <Cat> (678)
S2658

>  <Name> (678)
Omipalisib (GSK2126458)

>  <Synonyms> (678)
GSK458

>  <Target> (678)
Autophagy,mTOR,PI3K

>  <Form> (678)
free base

>  <CAS> (678)
1086062-66-9

>  <URL> (678)
http://selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/04092413262D

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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (679)
803

>  <Formula> (679)
C20H29ClN2O4

>  <MolWeight> (679)
396.90826

>  <Cat> (679)
S2502

>  <Name> (679)
Quinine HCl Dihydrate

>  <Synonyms> (679)
N/A

>  <Target> (679)
Potassium Channel

>  <Form> (679)
Hydrochloride dihydrate

>  <CAS> (679)
6119-47-7

>  <URL> (679)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/04092413262D

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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (680)
804

>  <Formula> (680)
C21H23NO4S

>  <MolWeight> (680)
385.47662

>  <Cat> (680)
S2503

>  <Name> (680)
Racecadotril

>  <Synonyms> (680)
Acetorphan

>  <Target> (680)
Opioid Receptor

>  <Form> (680)
free base

>  <CAS> (680)
81110-73-8

>  <URL> (680)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (681)
806

>  <Formula> (681)
C22H23N3O7S

>  <MolWeight> (681)
473.49892

>  <Cat> (681)
S2505

>  <Name> (681)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (681)
BRL-49653C

>  <Target> (681)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (681)
Maleate

>  <CAS> (681)
155141-29-0

>  <URL> (681)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (682)
807

>  <Formula> (682)
C17H22BrNO4

>  <MolWeight> (682)
384.26488

>  <Cat> (682)
S2508

>  <Name> (682)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (682)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (682)
AChR

>  <Form> (682)
Hydrobromide

>  <CAS> (682)
114-49-8

>  <URL> (682)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (683)
808

>  <Formula> (683)
C12H21ClN2O3S

>  <MolWeight> (683)
308.82474

>  <Cat> (683)
S2509

>  <Name> (683)
Sotalol HCl

>  <Synonyms> (683)
MJ-1999

>  <Target> (683)
Adrenergic Receptor

>  <Form> (683)
Hydrochloride

>  <CAS> (683)
959-24-0

>  <URL> (683)
http://selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/04092413262D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (684)
812

>  <Formula> (684)
C23H39ClN6O7S

>  <MolWeight> (684)
579.10976

>  <Cat> (684)
S2515

>  <Name> (684)
Vardenafil HCl Trihydrate

>  <Synonyms> (684)
BAY38-9456

>  <Target> (684)
PDE

>  <Form> (684)
Hydrochloride trihydrate

>  <CAS> (684)
330808-88-3

>  <URL> (684)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (685)
813

>  <Formula> (685)
C20H24ClN

>  <MolWeight> (685)
313.86426

>  <Cat> (685)
S2517

>  <Name> (685)
Maprotiline HCl

>  <Synonyms> (685)
N/A

>  <Target> (685)
Adrenergic Receptor

>  <Form> (685)
Hydrochloride

>  <CAS> (685)
10347-81-6

>  <URL> (685)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9201    3.3104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (686)
814

>  <Formula> (686)
C14H15ClN2

>  <MolWeight> (686)
246.7353

>  <Cat> (686)
S2519

>  <Name> (686)
Naphazoline HCl

>  <Synonyms> (686)
N/A

>  <Target> (686)
Adrenergic Receptor

>  <Form> (686)
Hydrochloride

>  <CAS> (686)
550-99-2

>  <URL> (686)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Epinephrine bitartrate.cdx
csChFnd80/04092413262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (687)
815

>  <Formula> (687)
C13H19NO9

>  <MolWeight> (687)
333.29126

>  <Cat> (687)
S2521

>  <Name> (687)
Epinephrine bitartrate

>  <Synonyms> (687)
Adrenalinium

>  <Target> (687)
Adrenergic Receptor

>  <Form> (687)
tartrate

>  <CAS> (687)
51-42-3

>  <URL> (687)
http://selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

$$$$
Phenytoin sodium.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (688)
816

>  <Formula> (688)
C15H11N2NaO2

>  <MolWeight> (688)
274.24981

>  <Cat> (688)
S2524

>  <Name> (688)
Phenytoin Sodium

>  <Synonyms> (688)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt,Phenytek,Dilantin sodium, Diphantoine

>  <Target> (688)
Sodium Channel

>  <Form> (688)
Sodium Salt

>  <CAS> (688)
630-93-3

>  <URL> (688)
http://selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (689)
817

>  <Formula> (689)
C15H12N2O2

>  <MolWeight> (689)
252.26798

>  <Cat> (689)
S2525

>  <Name> (689)
Phenytoin

>  <Synonyms> (689)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NSC 8722

>  <Target> (689)
Sodium Channel

>  <Form> (689)
Free Base

>  <CAS> (689)
57-41-0

>  <URL> (689)
http://selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (690)
818

>  <Formula> (690)
C12H17NO2

>  <MolWeight> (690)
207.26888

>  <Cat> (690)
S2528

>  <Name> (690)
Ciclopirox

>  <Synonyms> (690)
HOE 296b, Penlac

>  <Target> (690)
ATPase,Fungal

>  <Form> (690)
Free Base

>  <CAS> (690)
29342-05-0

>  <URL> (690)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (691)
819

>  <Formula> (691)
C8H12ClNO2

>  <MolWeight> (691)
189.63938

>  <Cat> (691)
S2529

>  <Name> (691)
Dopamine HCl

>  <Synonyms> (691)
ASL279, NSC 173182

>  <Target> (691)
Dopamine Receptor

>  <Form> (691)
Hydrochloride

>  <CAS> (691)
62-31-7

>  <URL> (691)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
Asaraldehyde.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (692)
820

>  <Formula> (692)
C10H12O4

>  <MolWeight> (692)
196.19988

>  <Cat> (692)
S2531

>  <Name> (692)
Asaraldehyde

>  <Synonyms> (692)
Asaronaldehyde

>  <Target> (692)
COX

>  <Form> (692)
free base

>  <CAS> (692)
4460-86-0

>  <URL> (692)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (693)
822

>  <Formula> (693)
C17H22ClNO3

>  <MolWeight> (693)
323.81448

>  <Cat> (693)
S2533

>  <Name> (693)
Ritodrine HCl

>  <Synonyms> (693)
NSC 291565,DU 21220, Ritodrine

>  <Target> (693)
Adrenergic Receptor

>  <Form> (693)
Hydrochloride

>  <CAS> (693)
23239-51-2

>  <URL> (693)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (694)
824

>  <Formula> (694)
C18H16Cl3N3O4

>  <MolWeight> (694)
444.69634

>  <Cat> (694)
S2535

>  <Name> (694)
Econazole nitrate

>  <Synonyms> (694)
NSC 243115,Spectazole

>  <Target> (694)
Calcium Channel,Fungal

>  <Form> (694)
Nitrate

>  <CAS> (694)
24169-02-6

>  <URL> (694)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
untitled.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (695)
827

>  <Formula> (695)
C19H18ClN3O5S

>  <MolWeight> (695)
435.88132

>  <Cat> (695)
S3002

>  <Name> (695)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (695)
BAY 59-7939

>  <Target> (695)
Factor Xa

>  <Form> (695)
free base

>  <CAS> (695)
366789-02-8

>  <URL> (695)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04092413262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (696)
828

>  <Formula> (696)
C19H34ClNO2

>  <MolWeight> (696)
343.93176

>  <Cat> (696)
S5002

>  <Name> (696)
Fingolimod (FTY720) HCl

>  <Synonyms> (696)
Fingolimod Hydrochloride,FTY720

>  <Target> (696)
S1P Receptor

>  <Form> (696)
Hydrochloride

>  <CAS> (696)
162359-56-0

>  <URL> (696)
http://selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/04092413262D

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    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (697)
830

>  <Formula> (697)
C22H28N6O8

>  <MolWeight> (697)
504.49312

>  <Cat> (697)
S5001

>  <Name> (697)
Tofacitinib (CP-690550) Citrate

>  <Synonyms> (697)
Tasocitinib Citrate,CP-690550

>  <Target> (697)
Anti-infection,JAK

>  <Form> (697)
Citrate

>  <CAS> (697)
540737-29-9

>  <URL> (697)
http://selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/04092413262D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (698)
831

>  <Formula> (698)
C32H36ClNO8

>  <MolWeight> (698)
598.08314

>  <Cat> (698)
S1776

>  <Name> (698)
Toremifene Citrate (NK 622)

>  <Synonyms> (698)
NSC 613680,NK 622 Citrate

>  <Target> (698)
Estrogen/progestogen Receptor

>  <Form> (698)
Citrate

>  <CAS> (698)
89778-27-8

>  <URL> (698)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (699)
832

>  <Formula> (699)
C22H18FN7O

>  <MolWeight> (699)
415.4230232

>  <Cat> (699)
S2226

>  <Name> (699)
Idelalisib

>  <Synonyms> (699)
CAL-101, GS-1101

>  <Target> (699)
Autophagy,PI3K

>  <Form> (699)
free base

>  <CAS> (699)
870281-82-6

>  <URL> (699)
http://selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/04092413262D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2662    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (700)
833

>  <Formula> (700)
C34H50N8O3

>  <MolWeight> (700)
618.8126

>  <Cat> (700)
S2235

>  <Name> (700)
Volasertib (BI 6727)

>  <Synonyms> (700)
N/A

>  <Target> (700)
Apoptosis related,PLK

>  <Form> (700)
free base

>  <CAS> (700)
755038-65-4

>  <URL> (700)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (701)
834

>  <Formula> (701)
C28H23N7O2

>  <MolWeight> (701)
489.52792

>  <Cat> (701)
S2227

>  <Name> (701)
PIK-294

>  <Synonyms> (701)
N/A

>  <Target> (701)
PI3K

>  <Form> (701)
free base

>  <CAS> (701)
900185-02-6

>  <URL> (701)
http://selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (702)
835

>  <Formula> (702)
C14H22N4O4S

>  <MolWeight> (702)
342.41388

>  <Cat> (702)
S2225

>  <Name> (702)
TAME

>  <Synonyms> (702)
N/A

>  <Target> (702)
APC,E3 Ligase 

>  <Form> (702)
free base

>  <CAS> (702)
901-47-3

>  <URL> (702)
http://selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (703)
836

>  <Formula> (703)
C20H16ClN5O3

>  <MolWeight> (703)
409.82574

>  <Cat> (703)
S2231

>  <Name> (703)
Telatinib

>  <Synonyms> (703)
BAY 57-9352

>  <Target> (703)
c-Kit,PDGFR,VEGFR

>  <Form> (703)
free base

>  <CAS> (703)
332012-40-5

>  <URL> (703)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (704)
837

>  <Formula> (704)
C28H34O15

>  <MolWeight> (704)
610.56056

>  <Cat> (704)
S2332

>  <Name> (704)
Neohesperidin

>  <Synonyms> (704)
NSC 31048

>  <Target> (704)
ROS

>  <Form> (704)
free base

>  <CAS> (704)
13241-33-3

>  <URL> (704)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (705)
838

>  <Formula> (705)
C19H24Cl2N2

>  <MolWeight> (705)
351.31326

>  <Cat> (705)
S2541

>  <Name> (705)
Clomipramine HCl

>  <Synonyms> (705)
Anafranil

>  <Target> (705)
Serotonin Transporter

>  <Form> (705)
Hydrochloride

>  <CAS> (705)
17321-77-6

>  <URL> (705)
http://selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (706)
840

>  <Formula> (706)
C10H16ClN5

>  <MolWeight> (706)
241.72054

>  <Cat> (706)
S2542

>  <Name> (706)
Phenformin (NSC-756501) HCl

>  <Synonyms> (706)
Phenethylbiguanide HCl

>  <Target> (706)
AMPK

>  <Form> (706)
Hydrochloride

>  <CAS> (706)
834-28-6

>  <URL> (706)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
AZD5438.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (707)
842

>  <Formula> (707)
C18H21N5O2S

>  <MolWeight> (707)
371.45664

>  <Cat> (707)
S2621

>  <Name> (707)
AZD5438

>  <Synonyms> (707)
N/A

>  <Target> (707)
CDK

>  <Form> (707)
free base

>  <CAS> (707)
602306-29-6

>  <URL> (707)
http://selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (708)
843

>  <Formula> (708)
C20H24FN5O3

>  <MolWeight> (708)
401.4346632

>  <Cat> (708)
S2623

>  <Name> (708)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (708)
N/A

>  <Target> (708)
ATPase

>  <Form> (708)
free base

>  <CAS> (708)
873697-71-3

>  <URL> (708)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (709)
844

>  <Formula> (709)
C26H41N3O5

>  <MolWeight> (709)
475.62084

>  <Cat> (709)
S2619

>  <Name> (709)
MG132

>  <Synonyms> (709)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (709)
Proteasome

>  <Form> (709)
free base

>  <CAS> (709)
1211877-36-9

>  <URL> (709)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (710)
845

>  <Formula> (710)
C21H22N6O3

>  <MolWeight> (710)
406.43778

>  <Cat> (710)
S2624

>  <Name> (710)
OSI-027

>  <Synonyms> (710)
ASP4786, CERC 006, AEVI-006

>  <Target> (710)
Autophagy,mTOR

>  <Form> (710)
free base

>  <CAS> (710)
936890-98-1

>  <URL> (710)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (711)
846

>  <Formula> (711)
C17H17N7

>  <MolWeight> (711)
319.36378

>  <Cat> (711)
S2622

>  <Name> (711)
PP121

>  <Synonyms> (711)
N/A

>  <Target> (711)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (711)
free base

>  <CAS> (711)
1092788-83-4

>  <URL> (711)
http://selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/04092413262D

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 28 16  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (712)
847

>  <Formula> (712)
C25H30ClNO3

>  <MolWeight> (712)
427.9636

>  <Cat> (712)
S2549

>  <Name> (712)
Trospium chloride

>  <Synonyms> (712)
N/A

>  <Target> (712)
AChR

>  <Form> (712)
quaternary-N chloride salt

>  <CAS> (712)
10405-02-4

>  <URL> (712)
http://selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
WP1130.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (713)
848

>  <Formula> (713)
C19H18BrN3O

>  <MolWeight> (713)
384.26972

>  <Cat> (713)
S2243

>  <Name> (713)
Degrasyn (WP1130)

>  <Synonyms> (713)
N/A

>  <Target> (713)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (713)
free base

>  <CAS> (713)
856243-80-6

>  <URL> (713)
http://selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/04092413262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (714)
849

>  <Formula> (714)
C32H36ClNO8

>  <MolWeight> (714)
598.08314

>  <Cat> (714)
S2561

>  <Name> (714)
Clomifene citrate

>  <Synonyms> (714)
NSC 35770, Clomiphene citrate

>  <Target> (714)
Estrogen/progestogen Receptor

>  <Form> (714)
Citrate

>  <CAS> (714)
50-41-9

>  <URL> (714)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Niacin(acid).cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (715)
851

>  <Formula> (715)
C6H5NO2

>  <MolWeight> (715)
123.1094

>  <Cat> (715)
S1744

>  <Name> (715)
Nicotinic Acid

>  <Synonyms> (715)
N/A

>  <Target> (715)
Vitamin

>  <Form> (715)
free base

>  <CAS> (715)
59-67-6

>  <URL> (715)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Cortisone acetate.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (716)
852

>  <Formula> (716)
C23H30O6

>  <MolWeight> (716)
402.4807

>  <Cat> (716)
S2559

>  <Name> (716)
Cortisone acetate

>  <Synonyms> (716)
Cortone,NSC 49420

>  <Target> (716)
Glucocorticoid Receptor

>  <Form> (716)
free base

>  <CAS> (716)
50-04-4

>  <URL> (716)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (717)
853

>  <Formula> (717)
C11H18ClNO3

>  <MolWeight> (717)
247.71852

>  <Cat> (717)
S2566

>  <Name> (717)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (717)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (717)
Adrenergic Receptor

>  <Form> (717)
Hydrochloride

>  <CAS> (717)
51-30-9

>  <URL> (717)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (718)
854

>  <Formula> (718)
C18H19N3O3S

>  <MolWeight> (718)
357.42676

>  <Cat> (718)
S2556

>  <Name> (718)
Rosiglitazone (BRL 49653)

>  <Synonyms> (718)
BRL 49653

>  <Target> (718)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (718)
Free Base

>  <CAS> (718)
122320-73-4

>  <URL> (718)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (719)
855

>  <Formula> (719)
C18H21F3N6O2

>  <MolWeight> (719)
410.3935496

>  <Cat> (719)
S2247

>  <Name> (719)
Buparlisib (BKM120)

>  <Synonyms> (719)
NVP-BKM120

>  <Target> (719)
Apoptosis related,PI3K

>  <Form> (719)
free base

>  <CAS> (719)
944396-07-0

>  <URL> (719)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (720)
856

>  <Formula> (720)
C19H12ClN3O2

>  <MolWeight> (720)
349.77048

>  <Cat> (720)
S2248

>  <Name> (720)
Silmitasertib (CX-4945)

>  <Synonyms> (720)
N/A

>  <Target> (720)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (720)
free base

>  <CAS> (720)
1009820-21-6

>  <URL> (720)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/04092413262D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.2630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (721)
857

>  <Formula> (721)
C33H32Cl2F3NO3

>  <MolWeight> (721)
618.5132896

>  <Cat> (721)
S2630

>  <Name> (721)
GW3965 HCl

>  <Synonyms> (721)
N/A

>  <Target> (721)
Liver X Receptor

>  <Form> (721)
hydrochloride

>  <CAS> (721)
405911-17-3

>  <URL> (721)
http://selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
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free base

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284035-33-2

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http://selleckchem.com/products/nps-2143.html

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>  <Mol_ID> (726)
862

>  <Formula> (726)
C18H20ClN5

>  <MolWeight> (726)
341.8379

>  <Cat> (726)
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>  <Name> (726)
CCT128930

>  <Synonyms> (726)
N/A

>  <Target> (726)
Akt,Apoptosis related,Autophagy

>  <Form> (726)
free base

>  <CAS> (726)
885499-61-6

>  <URL> (726)
http://selleckchem.com/products/cct128930.html

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R7935788.cdx
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>  <Mol_ID> (727)
863

>  <Formula> (727)
C23H26FN6O9P

>  <MolWeight> (727)
580.4595042

>  <Cat> (727)
S2625

>  <Name> (727)
Fostamatinib (R788)

>  <Synonyms> (727)
N/A

>  <Target> (727)
Syk

>  <Form> (727)
free base

>  <CAS> (727)
901119-35-5

>  <URL> (727)
http://selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
BMS806.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (728)
864

>  <Formula> (728)
C22H22N4O4

>  <MolWeight> (728)
406.43448

>  <Cat> (728)
S2632

>  <Name> (728)
BMS-378806

>  <Synonyms> (728)
BMS 806

>  <Target> (728)
CD markers,gp120/CD4

>  <Form> (728)
free base

>  <CAS> (728)
357263-13-9

>  <URL> (728)
http://selleckchem.com/products/bms806.html

$$$$
A66.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (729)
865

>  <Formula> (729)
C17H23N5O2S2

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393.52682

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S2636

>  <Name> (729)
A66

>  <Synonyms> (729)
N/A

>  <Target> (729)
PI3K

>  <Form> (729)
free base

>  <CAS> (729)
1166227-08-2

>  <URL> (729)
http://selleckchem.com/products/a66.html

$$$$
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csChFnd80/04092413262D

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866

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873

>  <Formula> (736)
C28H37N3O3S3

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>  <Cat> (736)
S2155

>  <Name> (736)
LY2608204

>  <Synonyms> (736)
N/A

>  <Target> (736)
Carbohydrate Metabolism

>  <Form> (736)
free base

>  <CAS> (736)
1234703-40-2

>  <URL> (736)
http://selleckchem.com/products/ly2608204.html

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GSK1349572.cdx
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874

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419.3787664

>  <Cat> (737)
S2667

>  <Name> (737)
Dolutegravir (GSK1349572)

>  <Synonyms> (737)
GSK1349572,S/GSK1349572,Tivicay

>  <Target> (737)
Integrase

>  <Form> (737)
free base

>  <CAS> (737)
1051375-16-6

>  <URL> (737)
http://selleckchem.com/products/s-gsk1349572.html

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MK0752.cdx
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>  <Mol_ID> (738)
875

>  <Formula> (738)
C21H21ClF2O4S

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442.9038464

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S2660

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MK-0752

>  <Synonyms> (738)
N/A

>  <Target> (738)
Beta Amyloid,Secretase

>  <Form> (738)
free base

>  <CAS> (738)
471905-41-6

>  <URL> (738)
http://selleckchem.com/products/mk-0752.html

$$$$
PF2545920.cdx
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C25H20N4O

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Mardepodect (PF-2545920)

>  <Synonyms> (739)
N/A

>  <Target> (739)
PDE

>  <Form> (739)
free base

>  <CAS> (739)
1292799-56-4

>  <URL> (739)
http://selleckchem.com/products/pf-2545920.html

$$$$
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N/A

>  <Target> (740)
OX Receptor

>  <Form> (740)
free base

>  <CAS> (740)
288150-92-5

>  <URL> (740)
http://selleckchem.com/products/sb-408124.html

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TAK-700.cdx
csChFnd80/04092413262D

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878

>  <Formula> (741)
C18H17N3O2

>  <MolWeight> (741)
307.34648

>  <Cat> (741)
S1195

>  <Name> (741)
Orteronel

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TAK-700

>  <Target> (741)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (741)
free base

>  <CAS> (741)
426219-18-3

>  <URL> (741)
http://selleckchem.com/products/TAK-700.html

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879

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C27H26F3N7O6S2

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PF-00562271 Besylate

>  <Synonyms> (742)
PF-562271 Besylate

>  <Target> (742)
CDK,FAK,Pyk2

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Benzenesulfonic

>  <CAS> (742)
939791-38-5

>  <URL> (742)
http://selleckchem.com/products/pf-00562271.html

$$$$
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csChFnd80/04092413262D

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>  <Cat> (743)
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>  <Name> (743)
R547

>  <Synonyms> (743)
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>  <Target> (743)
CDK

>  <Form> (743)
free base

>  <CAS> (743)
741713-40-6

>  <URL> (743)
http://selleckchem.com/products/r547.html

$$$$
SNX2112.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (744)
881

>  <Formula> (744)
C23H27F3N4O3

>  <MolWeight> (744)
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>  <Cat> (744)
S2639

>  <Name> (744)
SNX-2112 (PF-04928473)

>  <Synonyms> (744)
N/A

>  <Target> (744)
HSP (HSP90)

>  <Form> (744)
free base

>  <CAS> (744)
908112-43-6

>  <URL> (744)
http://selleckchem.com/products/snx-2112.html

$$$$
WAY-600.cdx
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>  <Mol_ID> (745)
882

>  <Formula> (745)
C28H30N8O

>  <MolWeight> (745)
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>  <Cat> (745)
S2689

>  <Name> (745)
WAY-600

>  <Synonyms> (745)
N/A

>  <Target> (745)
mTOR

>  <Form> (745)
free base

>  <CAS> (745)
1062159-35-6

>  <URL> (745)
http://selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (746)
883

>  <Formula> (746)
C27H33N7O4

>  <MolWeight> (746)
519.59542

>  <Cat> (746)
S2661

>  <Name> (746)
WYE-125132 (WYE-132)

>  <Synonyms> (746)
N/A

>  <Target> (746)
mTOR

>  <Form> (746)
free base

>  <CAS> (746)
1144068-46-1

>  <URL> (746)
http://selleckchem.com/products/wye-125132.html

$$$$
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csChFnd80/04092413262D

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N/A

>  <Target> (747)
Cannabinoid Receptor

>  <Form> (747)
free base

>  <CAS> (747)
868273-06-7

>  <URL> (747)
http://selleckchem.com/products/Org-27569.html

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>  <Name> (748)
Odanacatib (MK-0822)

>  <Synonyms> (748)
N/A

>  <Target> (748)
Cysteine Protease

>  <Form> (748)
free base

>  <CAS> (748)
603139-19-1

>  <URL> (748)
http://selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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BMS-754807

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N/A

>  <Target> (749)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (749)
free base

>  <CAS> (749)
1001350-96-4

>  <URL> (749)
http://selleckchem.com/products/BMS-754807.html

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>  <Mol_ID> (750)
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N/A

>  <Target> (750)
Cannabinoid Receptor

>  <Form> (750)
free base

>  <CAS> (750)
444912-48-5

>  <URL> (750)
http://selleckchem.com/products/AM-1241.html

$$$$
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M  END
>  <Mol_ID> (751)
888

>  <Formula> (751)
C23H33NO7S2

>  <MolWeight> (751)
499.64062

>  <Cat> (751)
S2015

>  <Name> (751)
Suplatast Tosylate

>  <Synonyms> (751)
IPD-1151T, Suplatast Tosilate

>  <Target> (751)
Interleukins

>  <Form> (751)
Tosylate

>  <CAS> (751)
94055-76-2

>  <URL> (751)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
TWS119.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (752)
889

>  <Formula> (752)
C18H14N4O2

>  <MolWeight> (752)
318.32936

>  <Cat> (752)
S1590

>  <Name> (752)
TWS119

>  <Synonyms> (752)
N/A

>  <Target> (752)
Autophagy,GSK-3

>  <Form> (752)
free base

>  <CAS> (752)
601514-19-6

>  <URL> (752)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (753)
890

>  <Formula> (753)
C25H26ClN5O3

>  <MolWeight> (753)
479.95864

>  <Cat> (753)
S1012

>  <Name> (753)
BMS-536924

>  <Synonyms> (753)
CS-0117

>  <Target> (753)
IGF-1R

>  <Form> (753)
free base

>  <CAS> (753)
468740-43-4

>  <URL> (753)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (754)
891

>  <Formula> (754)
C21H27N7O3

>  <MolWeight> (754)
425.48418

>  <Cat> (754)
S1113

>  <Name> (754)
GSK690693

>  <Synonyms> (754)
N/A

>  <Target> (754)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (754)
free base

>  <CAS> (754)
937174-76-0

>  <URL> (754)
http://selleckchem.com/products/GSK690693.html

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/04092413262D

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    7.2496    8.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    9.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6295   10.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5319   12.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
  7 25  1  6  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (755)
892

>  <Formula> (755)
C26H32F2O7

>  <MolWeight> (755)
494.5248864

>  <Cat> (755)
S2608

>  <Name> (755)
Fluocinonide

>  <Synonyms> (755)
Vanos,nsc 101791

>  <Target> (755)
Glucocorticoid Receptor

>  <Form> (755)
free base

>  <CAS> (755)
356-12-7

>  <URL> (755)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Ginkgolide A.cdx
csChFnd80/04092413262D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (756)
893

>  <Formula> (756)
C20H24O9

>  <MolWeight> (756)
408.39916

>  <Cat> (756)
S2026

>  <Name> (756)
Ginkgolide A

>  <Synonyms> (756)
BN52020

>  <Target> (756)
GABA Receptor

>  <Form> (756)
free base

>  <CAS> (756)
15291-75-5

>  <URL> (756)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (757)
894

>  <Formula> (757)
C21H20O6

>  <MolWeight> (757)
368.3799

>  <Cat> (757)
S1848

>  <Name> (757)
Curcumin

>  <Synonyms> (757)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (757)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (757)
free base

>  <CAS> (757)
458-37-7

>  <URL> (757)
http://selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (758)
895

>  <Formula> (758)
C20H22N2O6

>  <MolWeight> (758)
386.39848

>  <Cat> (758)
S2813

>  <Name> (758)
Ciproxifan Maleate

>  <Synonyms> (758)
FUB 359

>  <Target> (758)
Histamine Receptor

>  <Form> (758)
Maleate

>  <CAS> (758)
184025-19-2

>  <URL> (758)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (759)
896

>  <Formula> (759)
C18H22BrN5O3

>  <MolWeight> (759)
436.30298

>  <Cat> (759)
S2626

>  <Name> (759)
Rabusertib (LY2603618)

>  <Synonyms> (759)
IC-83

>  <Target> (759)
Apoptosis related,Autophagy,Chk

>  <Form> (759)
free base

>  <CAS> (759)
911222-45-2

>  <URL> (759)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (760)
897

>  <Formula> (760)
C23H30O6

>  <MolWeight> (760)
402.4807

>  <Cat> (760)
S2570

>  <Name> (760)
Prednisolone Acetate

>  <Synonyms> (760)
Omnipred,Prednisolone-21-acetate

>  <Target> (760)
Glucocorticoid Receptor

>  <Form> (760)
free base

>  <CAS> (760)
52-21-1

>  <URL> (760)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (761)
898

>  <Formula> (761)
C6H8O4

>  <MolWeight> (761)
144.12532

>  <Cat> (761)
S2586

>  <Name> (761)
Dimethyl Fumarate

>  <Synonyms> (761)
DMF,Tecfidera,BG-12

>  <Target> (761)
Nrf2

>  <Form> (761)
free base

>  <CAS> (761)
624-49-7

>  <URL> (761)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (762)
899

>  <Formula> (762)
C28H36O6

>  <MolWeight> (762)
468.58184

>  <Cat> (762)
S2664

>  <Name> (762)
Clinofibrate

>  <Synonyms> (762)
N/A

>  <Target> (762)
HMG-CoA Reductase

>  <Form> (762)
free base

>  <CAS> (762)
30299-08-2

>  <URL> (762)
http://selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (763)
900

>  <Formula> (763)
C26H23FIN5O4

>  <MolWeight> (763)
615.3947932

>  <Cat> (763)
S2673

>  <Name> (763)
Trametinib (GSK1120212)

>  <Synonyms> (763)
JTP-74057, Mekinist

>  <Target> (763)
Apoptosis related,Autophagy,MEK

>  <Form> (763)
free base

>  <CAS> (763)
871700-17-3

>  <URL> (763)
http://selleckchem.com/products/gsk1120212-jtp-74057.html

$$$$
ICG001.cdx
csChFnd80/04092413262D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (764)
901

>  <Formula> (764)
C33H32N4O4

>  <MolWeight> (764)
548.63158

>  <Cat> (764)
S2662

>  <Name> (764)
Foscenvivint (ICG-001)

>  <Synonyms> (764)
N/A

>  <Target> (764)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (764)
free base

>  <CAS> (764)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (764)
http://selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (765)
902

>  <Formula> (765)
C24H23F3N4O2

>  <MolWeight> (765)
456.4602296

>  <Cat> (765)
S2666

>  <Name> (765)
PF-3845

>  <Synonyms> (765)
N/A

>  <Target> (765)
FAAH

>  <Form> (765)
free base

>  <CAS> (765)
1196109-52-0

>  <URL> (765)
http://selleckchem.com/products/pf-3845.html

$$$$
SNX5422.cdx
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>  <Mol_ID> (766)
903

>  <Formula> (766)
C25H30F3N5O4

>  <MolWeight> (766)
521.5320096

>  <Cat> (766)
S2656

>  <Name> (766)
PF-04929113 (SNX-5422)

>  <Synonyms> (766)
N/A

>  <Target> (766)
HSP (HSP90)

>  <Form> (766)
free base

>  <CAS> (766)
908115-27-5

>  <URL> (766)
http://selleckchem.com/products/pf-04929113.html

$$$$
BMY7378.cdx
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M  END
>  <Mol_ID> (767)
904

>  <Formula> (767)
C22H33Cl2N3O3

>  <MolWeight> (767)
458.42172

>  <Cat> (767)
S2691

>  <Name> (767)
BMY 7378 Dihydrochloride

>  <Synonyms> (767)
N/A

>  <Target> (767)
5-HT Receptor,Adrenergic Receptor

>  <Form> (767)
Dihydrochloride

>  <CAS> (767)
21102-95-4

>  <URL> (767)
http://selleckchem.com/products/bmy-7378.html

$$$$
Ciprofibrate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (768)
905

>  <Formula> (768)
C13H14Cl2O3

>  <MolWeight> (768)
289.15446

>  <Cat> (768)
S2665

>  <Name> (768)
Ciprofibrate

>  <Synonyms> (768)
Win-35833

>  <Target> (768)
PPAR

>  <Form> (768)
free base

>  <CAS> (768)
52214-84-3

>  <URL> (768)
http://selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (769)
906

>  <Formula> (769)
C32H34Cl2N4O4S

>  <MolWeight> (769)
641.60776

>  <Cat> (769)
S1070

>  <Name> (769)
PHA-665752

>  <Synonyms> (769)
N/A

>  <Target> (769)
c-Met

>  <Form> (769)
free base

>  <CAS> (769)
477575-56-7

>  <URL> (769)
http://selleckchem.com/products/PHA-665752.html

$$$$
A769662.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (770)
909

>  <Formula> (770)
C20H12N2O3S

>  <MolWeight> (770)
360.38588

>  <Cat> (770)
S2697

>  <Name> (770)
A-769662

>  <Synonyms> (770)
N/A

>  <Target> (770)
AMPK,Fatty Acid Synthase

>  <Form> (770)
free base

>  <CAS> (770)
844499-71-4

>  <URL> (770)
http://selleckchem.com/products/a-769662.html

$$$$
BRL15572.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (771)
910

>  <Formula> (771)
C25H29Cl3N2O

>  <MolWeight> (771)
479.86956

>  <Cat> (771)
S2677

>  <Name> (771)
BRL-15572 Dihydrochloride

>  <Synonyms> (771)
N/A

>  <Target> (771)
5-HT Receptor

>  <Form> (771)
Dihydrochloride

>  <CAS> (771)
193611-72-2

>  <URL> (771)
https://www.selleckchem.com/products/brl-15572-dihydrochloride.html

$$$$
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Src

>  <Form> (772)
free base

>  <CAS> (772)
897016-82-9

>  <URL> (772)
http://selleckchem.com/products/kx2-391.html

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>  <Formula> (773)
C21H22ClN3O3

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>  <Name> (773)
CP-91149

>  <Synonyms> (773)
N/A

>  <Target> (773)
Phosphorylase

>  <Form> (773)
free base

>  <CAS> (773)
186392-40-5

>  <URL> (773)
http://selleckchem.com/products/cp-91149.html

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ALK,IGF-1R

>  <Form> (774)
free base

>  <CAS> (774)
1116235-97-2

>  <URL> (774)
http://selleckchem.com/products/gsk1838705a.html

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DBZ

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Notch,Secretase

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free base

>  <CAS> (775)
209984-56-5

>  <URL> (775)
http://selleckchem.com/products/yo-01027.html

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915

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C23H23N3O3

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ZM 336372

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Zinc00581684

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Raf

>  <Form> (776)
free base

>  <CAS> (776)
208260-29-1

>  <URL> (776)
http://selleckchem.com/products/zm-336372.html

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C30H33N7O

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GSK1070916

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N/A

>  <Target> (777)
Aurora Kinase

>  <Form> (777)
free base

>  <CAS> (777)
942918-07-2

>  <URL> (777)
http://selleckchem.com/products/gsk1070916.html

$$$$
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917

>  <Formula> (778)
C26H26ClN3O2

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JTC-801

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Opioid Receptor

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
244218-51-7

>  <URL> (778)
http://selleckchem.com/products/jtc-801.html

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>  <Mol_ID> (779)
918

>  <Formula> (779)
C27H36N6O3S

>  <MolWeight> (779)
524.67814

>  <Cat> (779)
S2736

>  <Name> (779)
Fedratinib (TG101348)

>  <Synonyms> (779)
SAR302503

>  <Target> (779)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (779)
free base

>  <CAS> (779)
936091-26-8

>  <URL> (779)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

$$$$
AZ3146.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (780)
919

>  <Formula> (780)
C24H32N6O3

>  <MolWeight> (780)
452.54928

>  <Cat> (780)
S2731

>  <Name> (780)
AZ 3146

>  <Synonyms> (780)
N/A

>  <Target> (780)
MPS1

>  <Form> (780)
free base

>  <CAS> (780)
1124329-14-1

>  <URL> (780)
http://selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
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>  <Mol_ID> (781)
920

>  <Formula> (781)
C15H19N7O3S

>  <MolWeight> (781)
377.42146

>  <Cat> (781)
S2699

>  <Name> (781)
CH5132799

>  <Synonyms> (781)
MEN1611, PA799

>  <Target> (781)
PI3K

>  <Form> (781)
free base

>  <CAS> (781)
1007207-67-1

>  <URL> (781)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (782)
921

>  <Formula> (782)
C23H30N8O3S

>  <MolWeight> (782)
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>  <Cat> (782)
S2696

>  <Name> (782)
Apitolisib (GDC-0980)

>  <Synonyms> (782)
RG7422, GNE 390

>  <Target> (782)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (782)
free base

>  <CAS> (782)
1032754-93-0

>  <URL> (782)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (783)
922

>  <Formula> (783)
C14H16ClF2N3S

>  <MolWeight> (783)
331.8117464

>  <Cat> (783)
S2695

>  <Name> (783)
Nepicastat (SYN-117) HCl

>  <Synonyms> (783)
N/A

>  <Target> (783)
Hydroxylase

>  <Form> (783)
Hydrochloride

>  <CAS> (783)
170151-24-3

>  <URL> (783)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (784)
923

>  <Formula> (784)
C20H23BrN2O4

>  <MolWeight> (784)
435.31162

>  <Cat> (784)
S2585

>  <Name> (784)
Brompheniramine hydrogen maleate

>  <Synonyms> (784)
Brompheniramine maleate

>  <Target> (784)
Histamine Receptor

>  <Form> (784)
Maleate

>  <CAS> (784)
980-71-2

>  <URL> (784)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (785)
924

>  <Formula> (785)
C24H26N2O4

>  <MolWeight> (785)
406.47424

>  <Cat> (785)
S1831

>  <Name> (785)
Carvedilol

>  <Synonyms> (785)
BM-14190, SKF 105517

>  <Target> (785)
Adrenergic Receptor

>  <Form> (785)
free base

>  <CAS> (785)
72956-09-3

>  <URL> (785)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (786)
925

>  <Formula> (786)
C9H14ClNO2

>  <MolWeight> (786)
203.66596

>  <Cat> (786)
S2569

>  <Name> (786)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (786)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (786)
Adrenergic Receptor

>  <Form> (786)
Hydrochloride

>  <CAS> (786)
61-76-7

>  <URL> (786)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6995    4.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (787)
926

>  <Formula> (787)
C24H34O4

>  <MolWeight> (787)
386.52436

>  <Cat> (787)
S2567

>  <Name> (787)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (787)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (787)
Estrogen/progestogen Receptor

>  <Form> (787)
Free Base

>  <CAS> (787)
71-58-9

>  <URL> (787)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$

csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    3.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    6.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  2 10  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (788)
928

>  <Formula> (788)
C16H25ClN2O

>  <MolWeight> (788)
296.8355

>  <Cat> (788)
S3189

>  <Name> (788)
Ropinirole HCl

>  <Synonyms> (788)
SKF-101468A

>  <Target> (788)
Dopamine Receptor

>  <Form> (788)
HCl

>  <CAS> (788)
91374-20-8

>  <URL> (788)
http://selleckchem.com/products/ropinirole-hydrochloride.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  6 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
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 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (789)
929

>  <Formula> (789)
C21H21Cl2NO5

>  <MolWeight> (789)
438.30114

>  <Cat> (789)
S2679

>  <Name> (789)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (789)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (789)
Autophagy,CDK,HIV

>  <Form> (789)
Hydrochloride

>  <CAS> (789)
131740-09-5

>  <URL> (789)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (790)
930

>  <Formula> (790)
C22H19BrF2N2O3

>  <MolWeight> (790)
477.2986664

>  <Cat> (790)
S2726

>  <Name> (790)
PH-797804

>  <Synonyms> (790)
N/A

>  <Target> (790)
p38 MAPK

>  <Form> (790)
free base

>  <CAS> (790)
586379-66-0

>  <URL> (790)
http://selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (791)
931

>  <Formula> (791)
C24H25ClFN5O2

>  <MolWeight> (791)
469.9390032

>  <Cat> (791)
S2727

>  <Name> (791)
Dacomitinib (PF-00299804)

>  <Synonyms> (791)
PF299804,PF299

>  <Target> (791)
Apoptosis related,EGFR,HER2

>  <Form> (791)
free base

>  <CAS> (791)
1110813-31-4

>  <URL> (791)
http://selleckchem.com/products/pf299804.html

$$$$
SB415286.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  1  0  0  0  0
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M  END
>  <Mol_ID> (792)
932

>  <Formula> (792)
C16H10ClN3O5

>  <MolWeight> (792)
359.7207

>  <Cat> (792)
S2729

>  <Name> (792)
SB415286

>  <Synonyms> (792)
N/A

>  <Target> (792)
Apoptosis related,GSK-3

>  <Form> (792)
free base

>  <CAS> (792)
264218-23-7

>  <URL> (792)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (793)
933

>  <Formula> (793)
C15H15N7O

>  <MolWeight> (793)
309.3259

>  <Cat> (793)
S2811

>  <Name> (793)
Sapanisertib (MLN0128)

>  <Synonyms> (793)
INK 128,TAK-228

>  <Target> (793)
mTOR

>  <Form> (793)
free base

>  <CAS> (793)
1224844-38-5

>  <URL> (793)
http://selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (794)
934

>  <Formula> (794)
C25H28N8O2

>  <MolWeight> (794)
472.54222

>  <Cat> (794)
S3031

>  <Name> (794)
Linagliptin (BI-1356)

>  <Synonyms> (794)
GSK2118436

>  <Target> (794)
Autophagy,Ferroptosis

>  <Form> (794)
free base

>  <CAS> (794)
668270-12-0

>  <URL> (794)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (795)
935

>  <Formula> (795)
C21H28N6O2

>  <MolWeight> (795)
396.48602

>  <Cat> (795)
S2768

>  <Name> (795)
Dinaciclib (SCH727965)

>  <Synonyms> (795)
PS-095760

>  <Target> (795)
Caspase,CDK

>  <Form> (795)
free base

>  <CAS> (795)
779353-01-4

>  <URL> (795)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (796)
936

>  <Formula> (796)
C22H21ClFN3O3S

>  <MolWeight> (796)
461.9368432

>  <Cat> (796)
S2770

>  <Name> (796)
MK-5108 (VX-689)

>  <Synonyms> (796)
N/A

>  <Target> (796)
Aurora Kinase,Autophagy

>  <Form> (796)
free base

>  <CAS> (796)
1010085-13-8

>  <URL> (796)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/04092413262D

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   11.4404    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 31 28  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
937

>  <Formula> (797)
C26H29N5O2

>  <MolWeight> (797)
443.54076

>  <Cat> (797)
S2730

>  <Name> (797)
Crenolanib (CP-868596)

>  <Synonyms> (797)
ARO 002

>  <Target> (797)
FLT3,Mitophagy,PDGFR

>  <Form> (797)
free base

>  <CAS> (797)
670220-88-9

>  <URL> (797)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.9879    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0184    3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4498    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    1.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2995    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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  8 14  2  0  0  0  0
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M  END
>  <Mol_ID> (798)
938

>  <Formula> (798)
C8H11NO4S2

>  <MolWeight> (798)
249.30724

>  <Cat> (798)
S1825

>  <Name> (798)
Erdosteine

>  <Synonyms> (798)
KW-9144,RV 144

>  <Target> (798)
NF-¦ÊB

>  <Form> (798)
free base

>  <CAS> (798)
84611-23-4

>  <URL> (798)
http://selleckchem.com/products/erdosteine.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/04092413262D

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   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   10.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 18  2  0  0  0  0
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 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (799)
940

>  <Formula> (799)
C29H30N6O6

>  <MolWeight> (799)
558.5851

>  <Cat> (799)
S1604

>  <Name> (799)
Olmesartan Medoxomil

>  <Synonyms> (799)
CS-866,RNH-6270

>  <Target> (799)
Angiotensin Receptor

>  <Form> (799)
free base

>  <CAS> (799)
144689-63-4

>  <URL> (799)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (800)
941

>  <Formula> (800)
C23H28N4O2

>  <MolWeight> (800)
392.49402

>  <Cat> (800)
S2738

>  <Name> (800)
PAC-1

>  <Synonyms> (800)
N/A

>  <Target> (800)
Caspase

>  <Form> (800)
free base

>  <CAS> (800)
315183-21-2

>  <URL> (800)
http://selleckchem.com/products/pac-1.html

$$$$
Pramipexole.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (801)
942

>  <Formula> (801)
C10H17N3S

>  <MolWeight> (801)
211.32708

>  <Cat> (801)
S2460

>  <Name> (801)
Pramipexole

>  <Synonyms> (801)
SND 919,Mirapexin,Sifrol,Mirapex

>  <Target> (801)
Dopamine Receptor

>  <Form> (801)
Free Base

>  <CAS> (801)
104632-26-0

>  <URL> (801)
http://selleckchem.com/products/Pramipexole-Mirapex.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (802)
943

>  <Formula> (802)
C20H22ClN3O2

>  <MolWeight> (802)
371.86058

>  <Cat> (802)
S2627

>  <Name> (802)
Tubastatin A HCl

>  <Synonyms> (802)
TSA HCl

>  <Target> (802)
HDAC

>  <Form> (802)
Hydrochloride

>  <CAS> (802)
1310693-92-5

>  <URL> (802)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (803)
944

>  <Formula> (803)
C16H14ClN3O2

>  <MolWeight> (803)
315.75426

>  <Cat> (803)
S2728

>  <Name> (803)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (803)
NSC 693255

>  <Target> (803)
EGFR,HCV,PI4K

>  <Form> (803)
free base

>  <CAS> (803)
153436-53-4,175178-82-2

>  <URL> (803)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (804)
945

>  <Formula> (804)
C22H27N5O4

>  <MolWeight> (804)
425.48088

>  <Cat> (804)
S2743

>  <Name> (804)
PF-04691502

>  <Synonyms> (804)
PF4691502

>  <Target> (804)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (804)
free base

>  <CAS> (804)
1013101-36-4

>  <URL> (804)
http://selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (805)
946

>  <Formula> (805)
C5H6ClN5

>  <MolWeight> (805)
171.58764

>  <Cat> (805)
S1983

>  <Name> (805)
Adenine HCl

>  <Synonyms> (805)
6-Aminopurine hydrochloride

>  <Target> (805)
DNA/RNA Synthesis

>  <Form> (805)
Hydrochloride

>  <CAS> (805)
2922-28-3

>  <URL> (805)
http://selleckchem.com/products/adenine-hydrochloride.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/04092413262D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 24 19  1  0  0  0  0
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 25 26  2  0  0  0  0
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M  END
>  <Mol_ID> (806)
947

>  <Formula> (806)
C28H32ClN3O6

>  <MolWeight> (806)
542.02318

>  <Cat> (806)
S2017

>  <Name> (806)
Benidipine HCl

>  <Synonyms> (806)
KW-3049,(¡À)- Benidipine

>  <Target> (806)
Calcium Channel

>  <Form> (806)
Hydrochloride

>  <CAS> (806)
91599-74-5

>  <URL> (806)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
RS-127445.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (807)
949

>  <Formula> (807)
C17H16FN3

>  <MolWeight> (807)
281.3274432

>  <Cat> (807)
S2698

>  <Name> (807)
RS-127445

>  <Synonyms> (807)
MT500

>  <Target> (807)
5-HT Receptor

>  <Form> (807)
free base

>  <CAS> (807)
199864-87-4

>  <URL> (807)
http://selleckchem.com/products/rs-127445.html

$$$$
Fluticasone propionate.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (808)
950

>  <Formula> (808)
C25H31F3O5S

>  <MolWeight> (808)
500.5708496

>  <Cat> (808)
S1992

>  <Name> (808)
Fluticasone propionate

>  <Synonyms> (808)
CCI-187881

>  <Target> (808)
Glucocorticoid Receptor

>  <Form> (808)
free base

>  <CAS> (808)
80474-14-2

>  <URL> (808)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/04092413262D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8829    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    4.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   10.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9320   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6417   10.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503   12.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    1.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7277    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288    3.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  2  0  0  0  0
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 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
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 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (809)
951

>  <Formula> (809)
C42H52N4O12

>  <MolWeight> (809)
804.88188

>  <Cat> (809)
S2020

>  <Name> (809)
Formoterol Hemifumarate

>  <Synonyms> (809)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Hemifumarate

>  <CAS> (809)
43229-80-7

>  <URL> (809)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  1  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10  1  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (810)
952

>  <Formula> (810)
C23H23NO5S

>  <MolWeight> (810)
425.49742

>  <Cat> (810)
S2024

>  <Name> (810)
Ketotifen Fumarate

>  <Synonyms> (810)
HC 20511 fumarate

>  <Target> (810)
Histamine Receptor

>  <Form> (810)
Fumarate

>  <CAS> (810)
34580-14-8

>  <URL> (810)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Lacidipine.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (811)
953

>  <Formula> (811)
C26H33NO6

>  <MolWeight> (811)
455.54332

>  <Cat> (811)
S1994

>  <Name> (811)
Lacidipine

>  <Synonyms> (811)
GX-1048, GR-43659X, SN-305

>  <Target> (811)
Calcium Channel

>  <Form> (811)
free base

>  <CAS> (811)
103890-78-4

>  <URL> (811)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/04092413262D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (812)
954

>  <Formula> (812)
C17H19N3

>  <MolWeight> (812)
265.35286

>  <Cat> (812)
S2016

>  <Name> (812)
Mirtazapine

>  <Synonyms> (812)
Org3770,6-Azamianserin

>  <Target> (812)
5-HT Receptor

>  <Form> (812)
free base

>  <CAS> (812)
85650-52-8

>  <URL> (812)
http://selleckchem.com/products/mirtazapine-remeron-avanza.html

$$$$
Mometasone furoate.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (813)
955

>  <Formula> (813)
C27H30Cl2O6

>  <MolWeight> (813)
521.4295

>  <Cat> (813)
S1987

>  <Name> (813)
Mometasone furoate

>  <Synonyms> (813)
SCH-32088,mometasone 17-furoate

>  <Target> (813)
Glucocorticoid Receptor

>  <Form> (813)
Furoate

>  <CAS> (813)
83919-23-7

>  <URL> (813)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (814)
957

>  <Formula> (814)
C8H12ClNO3

>  <MolWeight> (814)
205.63878

>  <Cat> (814)
S3113

>  <Name> (814)
Pyridoxine HCl

>  <Synonyms> (814)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (814)
Vitamin

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
58-56-0

>  <URL> (814)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (815)
958

>  <Formula> (815)
C15H25ClN2O2

>  <MolWeight> (815)
300.8242

>  <Cat> (815)
S2573

>  <Name> (815)
Tetracaine HCl

>  <Synonyms> (815)
Amethocaine hydrochloride

>  <Target> (815)
Calcium Channel

>  <Form> (815)
Hydrochloride

>  <CAS> (815)
136-47-0

>  <URL> (815)
http://selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (816)
959

>  <Formula> (816)
C20H30ClN5O3

>  <MolWeight> (816)
423.9369

>  <Cat> (816)
S2025

>  <Name> (816)
Urapidil HCl

>  <Synonyms> (816)
N/A

>  <Target> (816)
5-HT Receptor

>  <Form> (816)
Hydrochloride

>  <CAS> (816)
64887-14-5

>  <URL> (816)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Albendazole oxide.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (817)
960

>  <Formula> (817)
C12H15N3O3S

>  <MolWeight> (817)
281.3308

>  <Cat> (817)
S1836

>  <Name> (817)
Albendazole Oxide

>  <Synonyms> (817)
Ricobendazole,Albendazole sulfoxide

>  <Target> (817)
Microtubule Associated

>  <Form> (817)
free base

>  <CAS> (817)
54029-12-8

>  <URL> (817)
http://selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (818)
966

>  <Formula> (818)
C18H23N3O4S

>  <MolWeight> (818)
377.45792

>  <Cat> (818)
S2038

>  <Name> (818)
Phentolamine Mesylate

>  <Synonyms> (818)
Phentolamine methanesulfonate

>  <Target> (818)
Adrenergic Receptor

>  <Form> (818)
Mesylate

>  <CAS> (818)
65-28-1

>  <URL> (818)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (819)
968

>  <Formula> (819)
C9H12N2O6

>  <MolWeight> (819)
244.20138

>  <Cat> (819)
S2029

>  <Name> (819)
Uridine

>  <Synonyms> (819)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (819)
DNA/RNA Synthesis

>  <Form> (819)
free base

>  <CAS> (819)
58-96-8

>  <URL> (819)
http://selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04092413262D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (820)
969

>  <Formula> (820)
C18H28N2O7

>  <MolWeight> (820)
384.42412

>  <Cat> (820)
S1657

>  <Name> (820)
Enalaprilat Dihydrate

>  <Synonyms> (820)
MK-422 Dihydrate

>  <Target> (820)
RAAS

>  <Form> (820)
Dihydrate

>  <CAS> (820)
84680-54-6

>  <URL> (820)
http://selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (821)
971

>  <Formula> (821)
C21H18ClNO6

>  <MolWeight> (821)
415.82372

>  <Cat> (821)
S2602

>  <Name> (821)
Acemetacin

>  <Synonyms> (821)
K-708,TVX 1322

>  <Target> (821)
COX

>  <Form> (821)
free base

>  <CAS> (821)
53164-05-9

>  <URL> (821)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (822)
974

>  <Formula> (822)
C17H26ClNO4

>  <MolWeight> (822)
343.84564

>  <Cat> (822)
S2607

>  <Name> (822)
Buflomedil HCl

>  <Synonyms> (822)
NSC 759291

>  <Target> (822)
Adrenergic Receptor

>  <Form> (822)
Hydrochloride

>  <CAS> (822)
35543-24-9

>  <URL> (822)
http://selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (823)
975

>  <Formula> (823)
C25H32ClFO5

>  <MolWeight> (823)
466.9699832

>  <Cat> (823)
S2584

>  <Name> (823)
Clobetasol propionate

>  <Synonyms> (823)
CGP9555, CCl 4725

>  <Target> (823)
Glucocorticoid Receptor

>  <Form> (823)
free base

>  <CAS> (823)
25122-46-7

>  <URL> (823)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (824)
976

>  <Formula> (824)
C15H10Cl2N2O2

>  <MolWeight> (824)
321.1581

>  <Cat> (824)
S2610

>  <Name> (824)
Lonidamine (AF-1890)

>  <Synonyms> (824)
Diclondazolic Acid, DICA

>  <Target> (824)
Carbohydrate Metabolism,Others

>  <Form> (824)
free base

>  <CAS> (824)
50264-69-2

>  <URL> (824)
http://selleckchem.com/products/lonidamine.html

$$$$
Miglitol.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  1  8  1  6  0  0  0
  6  9  1  1  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (825)
978

>  <Formula> (825)
C8H17NO5

>  <MolWeight> (825)
207.22428

>  <Cat> (825)
S2589

>  <Name> (825)
Miglitol

>  <Synonyms> (825)
BAY-M-1099,Glyset

>  <Target> (825)
Carbohydrate Metabolism

>  <Form> (825)
free base

>  <CAS> (825)
72432-03-2

>  <URL> (825)
http://selleckchem.com/products/miglitol-glyset.html

$$$$
Phenacetin.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (826)
979

>  <Formula> (826)
C10H13NO2

>  <MolWeight> (826)
179.21572

>  <Cat> (826)
S2577

>  <Name> (826)
Phenacetin

>  <Synonyms> (826)
Acetophenetidin

>  <Target> (826)
COX

>  <Form> (826)
free base

>  <CAS> (826)
62-44-2

>  <URL> (826)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (827)
980

>  <Formula> (827)
C19H20N2O3S

>  <MolWeight> (827)
356.4387

>  <Cat> (827)
S2590

>  <Name> (827)
Pioglitazone (AD-4833)

>  <Synonyms> (827)
U 72107

>  <Target> (827)
PPAR

>  <Form> (827)
Free Base

>  <CAS> (827)
111025-46-8

>  <URL> (827)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tolfenamic acid.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (828)
983

>  <Formula> (828)
C14H12ClNO2

>  <MolWeight> (828)
261.70358

>  <Cat> (828)
S1959

>  <Name> (828)
Tolfenamic Acid

>  <Synonyms> (828)
Clotam

>  <Target> (828)
COX

>  <Form> (828)
free base

>  <CAS> (828)
13710-19-5

>  <URL> (828)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
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  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (829)
984

>  <Formula> (829)
C26H25ClN2O3

>  <MolWeight> (829)
448.9413

>  <Cat> (829)
S2593

>  <Name> (829)
Tolvaptan

>  <Synonyms> (829)
OPC-41061

>  <Target> (829)
Vasopressin Receptor

>  <Form> (829)
free base

>  <CAS> (829)
150683-30-0

>  <URL> (829)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (830)
985

>  <Formula> (830)
C10H13N5O4

>  <MolWeight> (830)
267.24132

>  <Cat> (830)
S2579

>  <Name> (830)
Zidovudine

>  <Synonyms> (830)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (830)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (830)
free base

>  <CAS> (830)
30516-87-1

>  <URL> (830)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Gliclazide.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8206    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (831)
991

>  <Formula> (831)
C15H21N3O3S

>  <MolWeight> (831)
323.41054

>  <Cat> (831)
S2601

>  <Name> (831)
Gliclazide

>  <Synonyms> (831)
S1702, SE1702

>  <Target> (831)
Potassium Channel

>  <Form> (831)
free base

>  <CAS> (831)
21187-98-4

>  <URL> (831)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Idebenone.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (832)
992

>  <Formula> (832)
C19H30O5

>  <MolWeight> (832)
338.4385

>  <Cat> (832)
S2605

>  <Name> (832)
Idebenone

>  <Synonyms> (832)
CV-2619

>  <Target> (832)
ROS

>  <Form> (832)
free base

>  <CAS> (832)
58186-27-9

>  <URL> (832)
http://selleckchem.com/products/idebenone.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0949    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (833)
994

>  <Formula> (833)
C25H31ClN2O5

>  <MolWeight> (833)
474.97704

>  <Cat> (833)
S2581

>  <Name> (833)
Quinapril HCl

>  <Synonyms> (833)
CI-906, PD-109452-2

>  <Target> (833)
RAAS

>  <Form> (833)
Hydrochloride

>  <CAS> (833)
82586-55-8

>  <URL> (833)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/04092413262D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (834)
995

>  <Formula> (834)
C8H13NO2

>  <MolWeight> (834)
155.19432

>  <Cat> (834)
S2545

>  <Name> (834)
Scopine

>  <Synonyms> (834)
6,7-Epoxytropine

>  <Target> (834)
Adrenergic Receptor

>  <Form> (834)
free base

>  <CAS> (834)
498-45-3

>  <URL> (834)
http://selleckchem.com/products/scopine.html

$$$$
Atracurium besylate.cdx
csChFnd80/04092413262D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   13.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   11.3750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0580   13.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (835)
996

>  <Formula> (835)
C65H82N2O18S2

>  <MolWeight> (835)
1243.47918

>  <Cat> (835)
S1832

>  <Name> (835)
Atracurium Besylate

>  <Synonyms> (835)
BW 33A, 51W89

>  <Target> (835)
AChR

>  <Form> (835)
Dibesylate

>  <CAS> (835)
64228-81-5

>  <URL> (835)
http://selleckchem.com/products/atracurium-besylate.html

$$$$
Captopril.cdx
csChFnd80/04092413262D

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  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (836)
997

>  <Formula> (836)
C9H15NO3S

>  <MolWeight> (836)
217.2853

>  <Cat> (836)
S2051

>  <Name> (836)
Captopril

>  <Synonyms> (836)
SQ 14225,Capoten

>  <Target> (836)
ACE,RAAS

>  <Form> (836)
free base

>  <CAS> (836)
62571-86-2

>  <URL> (836)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (837)
998

>  <Formula> (837)
C21H22ClN

>  <MolWeight> (837)
323.85908

>  <Cat> (837)
S2044

>  <Name> (837)
Cyproheptadine HCl

>  <Synonyms> (837)
Periactin

>  <Target> (837)
Histamine Receptor

>  <Form> (837)
Hydrochloride

>  <CAS> (837)
969-33-5

>  <URL> (837)
http://selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

$$$$
Cyproterone acetate.cdx
csChFnd80/04092413262D

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
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 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (838)
999

>  <Formula> (838)
C24H29ClO4

>  <MolWeight> (838)
416.93766

>  <Cat> (838)
S2042

>  <Name> (838)
Cyproterone Acetate

>  <Synonyms> (838)
N/A

>  <Target> (838)
Androgen Receptor

>  <Form> (838)
free base

>  <CAS> (838)
427-51-0

>  <URL> (838)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1000

>  <Formula> (839)
C9H13N3O5

>  <MolWeight> (839)
243.21662

>  <Cat> (839)
S2053

>  <Name> (839)
Cytidine

>  <Synonyms> (839)
N/A

>  <Target> (839)
Nucleoside Analog/Antimetabolite

>  <Form> (839)
free base

>  <CAS> (839)
65-46-3

>  <URL> (839)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (840)
1001

>  <Formula> (840)
C9H11FN2O5

>  <MolWeight> (840)
246.1924432

>  <Cat> (840)
S2045

>  <Name> (840)
Doxifluridine

>  <Synonyms> (840)
5'-DFUR, AMC 0101

>  <Target> (840)
Phosphorylase

>  <Form> (840)
free base

>  <CAS> (840)
3094-09-5

>  <URL> (840)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (841)
1002

>  <Formula> (841)
C5H4ClNO2

>  <MolWeight> (841)
145.54376

>  <Cat> (841)
S2055

>  <Name> (841)
Gimeracil

>  <Synonyms> (841)
N/A

>  <Target> (841)
Dehydrogenase

>  <Form> (841)
free base

>  <CAS> (841)
103766-25-2

>  <URL> (841)
http://selleckchem.com/products/gimeracil.html

$$$$
Memantine HCl.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1003

>  <Formula> (842)
C12H22ClN

>  <MolWeight> (842)
215.76278

>  <Cat> (842)
S2043

>  <Name> (842)
Memantine HCl

>  <Synonyms> (842)
N/A

>  <Target> (842)
NMDAR

>  <Form> (842)
Hydrochloride

>  <CAS> (842)
41100-52-1

>  <URL> (842)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.1484    3.7592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5007    3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    5.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1148    6.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    8.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    6.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335    4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    2.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    3.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    4.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    0.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    1.3899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  8  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1004

>  <Formula> (843)
C19H19N5OS

>  <MolWeight> (843)
365.45206

>  <Cat> (843)
S2828

>  <Name> (843)
JNJ-1661010

>  <Synonyms> (843)
Takeda-25

>  <Target> (843)
FAAH

>  <Form> (843)
Free Base

>  <CAS> (843)
681136-29-8

>  <URL> (843)
http://selleckchem.com/products/jnj-1661010.html

$$$$
ML133 HCL.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1005

>  <Formula> (844)
C19H20ClNO

>  <MolWeight> (844)
313.8212

>  <Cat> (844)
S2825

>  <Name> (844)
ML133 HCl

>  <Synonyms> (844)
N/A

>  <Target> (844)
Potassium Channel

>  <Form> (844)
Hydrochloride

>  <CAS> (844)
1222781-70-5

>  <URL> (844)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4026    7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (845)
1006

>  <Formula> (845)
C24H27N5O2

>  <MolWeight> (845)
417.50348

>  <Cat> (845)
S1536

>  <Name> (845)
CP-673451

>  <Synonyms> (845)
N/A

>  <Target> (845)
PDGFR

>  <Form> (845)
free base

>  <CAS> (845)
343787-29-1

>  <URL> (845)
http://selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/04092413262D

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    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (846)
1007

>  <Formula> (846)
C15H14F2N4S

>  <MolWeight> (846)
320.3602664

>  <Cat> (846)
S1528

>  <Name> (846)
LY2811376

>  <Synonyms> (846)
N/A

>  <Target> (846)
BACE,Beta Amyloid

>  <Form> (846)
free base

>  <CAS> (846)
1194044-20-6

>  <URL> (846)
http://selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (847)
1008

>  <Formula> (847)
C13H10N2O4

>  <MolWeight> (847)
258.2295

>  <Cat> (847)
S1193

>  <Name> (847)
Thalidomide (K17)

>  <Synonyms> (847)
K17

>  <Target> (847)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (847)
free base

>  <CAS> (847)
50-35-1

>  <URL> (847)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (848)
1009

>  <Formula> (848)
C23H36N2O2

>  <MolWeight> (848)
372.54414

>  <Cat> (848)
S1197

>  <Name> (848)
Finasteride

>  <Synonyms> (848)
MK-906

>  <Target> (848)
5-alpha Reductase

>  <Form> (848)
free base

>  <CAS> (848)
98319-26-7

>  <URL> (848)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/04092413262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (849)
1010

>  <Formula> (849)
C22H35NO8

>  <MolWeight> (849)
441.5152

>  <Cat> (849)
S1206

>  <Name> (849)
Bisoprolol fumarate

>  <Synonyms> (849)
EMD33512

>  <Target> (849)
Adrenergic Receptor

>  <Form> (849)
fumarate

>  <CAS> (849)
104344-23-2

>  <URL> (849)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Entecavir hydrate.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1012

>  <Formula> (850)
C12H17N5O4

>  <MolWeight> (850)
295.29448

>  <Cat> (850)
S1252

>  <Name> (850)
Entecavir Hydrate

>  <Synonyms> (850)
ETV, Baraclude,BMS200475 Hydrate,SQ34676 Hydrate

>  <Target> (850)
Reverse Transcriptase

>  <Form> (850)
Hydrate

>  <CAS> (850)
209216-23-9

>  <URL> (850)
https://www.selleckchem.com/products/s1252-entecavir.html

$$$$
Rufinamide.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1013

>  <Formula> (851)
C10H8F2N4O

>  <MolWeight> (851)
238.1935264

>  <Cat> (851)
S1256

>  <Name> (851)
Rufinamide

>  <Synonyms> (851)
CGP 33101,E 2080,RUF 331,Banzel

>  <Target> (851)
Sodium Channel

>  <Form> (851)
free base

>  <CAS> (851)
106308-44-5

>  <URL> (851)
http://selleckchem.com/products/Rufinamide.html

$$$$
Acarbose.cdx
csChFnd80/04092413262D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1014

>  <Formula> (852)
C25H43NO18

>  <MolWeight> (852)
645.60482

>  <Cat> (852)
S1271

>  <Name> (852)
Acarbose

>  <Synonyms> (852)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (852)
Carbohydrate Metabolism

>  <Form> (852)
free base

>  <CAS> (852)
56180-94-0

>  <URL> (852)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1015

>  <Formula> (853)
C14H22N2O

>  <MolWeight> (853)
234.33728

>  <Cat> (853)
S1357

>  <Name> (853)
Lidocaine

>  <Synonyms> (853)
Alphacaine

>  <Target> (853)
Histamine Receptor

>  <Form> (853)
Free Base

>  <CAS> (853)
137-58-6

>  <URL> (853)
http://selleckchem.com/products/Lidocaine.html

$$$$

csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1016

>  <Formula> (854)
C19H24BrNO5S2

>  <MolWeight> (854)
490.43156

>  <Cat> (854)
S2547

>  <Name> (854)
Tiotropium Bromide hydrate

>  <Synonyms> (854)
BA 679BR

>  <Target> (854)
AChR

>  <Form> (854)
quaternary-N bromide salt&hydr

>  <CAS> (854)
139404-48-1

>  <URL> (854)
http://selleckchem.com/products/Tiotropium-Bromide-hydrate.html

$$$$
Tioxolone.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (855)
1017

>  <Formula> (855)
C7H4O3S

>  <MolWeight> (855)
168.16986

>  <Cat> (855)
S2603

>  <Name> (855)
Tioxolone

>  <Synonyms> (855)
Thioxolone

>  <Target> (855)
Carbonic Anhydrase

>  <Form> (855)
free base

>  <CAS> (855)
4991-65-5

>  <URL> (855)
http://selleckchem.com/products/tioxolone.html

$$$$
ADX47273.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1018

>  <Formula> (856)
C20H17F2N3O2

>  <MolWeight> (856)
369.3646864

>  <Cat> (856)
S2690

>  <Name> (856)
ADX-47273

>  <Synonyms> (856)
BA 94673139

>  <Target> (856)
GluR

>  <Form> (856)
free base

>  <CAS> (856)
851881-60-2

>  <URL> (856)
http://selleckchem.com/products/adx-47273.html

$$$$
PHA.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (857)
1019

>  <Formula> (857)
C12H11N3O

>  <MolWeight> (857)
213.23524

>  <Cat> (857)
S2742

>  <Name> (857)
PHA-767491 HCl

>  <Synonyms> (857)
CAY10572, NMS 1116354

>  <Target> (857)
CDK

>  <Form> (857)
HCl

>  <CAS> (857)
942425-68-5

>  <URL> (857)
http://selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1020

>  <Formula> (858)
C18H30ClNO3

>  <MolWeight> (858)
343.8887

>  <Cat> (858)
S1827

>  <Name> (858)
Betaxolol HCl

>  <Synonyms> (858)
SL 75212 HCl

>  <Target> (858)
Adrenergic Receptor

>  <Form> (858)
Hydrochloride

>  <CAS> (858)
63659-19-8

>  <URL> (858)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/04092413262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1021

>  <Formula> (859)
C7H6NaO3

>  <MolWeight> (859)
161.11051

>  <Cat> (859)
S3137

>  <Name> (859)
Sodium salicylate

>  <Synonyms> (859)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (859)
NF-¦ÊB

>  <Form> (859)
sodium salt

>  <CAS> (859)
54-21-7

>  <URL> (859)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (860)
1024

>  <Formula> (860)
C12H10FN3O2S

>  <MolWeight> (860)
279.2901032

>  <Cat> (860)
S2824

>  <Name> (860)
TPCA-1

>  <Synonyms> (860)
GW683965

>  <Target> (860)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (860)
free base

>  <CAS> (860)
507475-17-4

>  <URL> (860)
http://selleckchem.com/products/tpca-1.html

$$$$
Entacapone.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1026

>  <Formula> (861)
C14H15N3O5

>  <MolWeight> (861)
305.286

>  <Cat> (861)
S3147

>  <Name> (861)
Entacapone

>  <Synonyms> (861)
OR-611

>  <Target> (861)
COMT,Histone Methyltransferase

>  <Form> (861)
free base

>  <CAS> (861)
130929-57-6

>  <URL> (861)
http://selleckchem.com/products/entacapone.html

$$$$
Estradiol Valerate.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (862)
1027

>  <Formula> (862)
C23H32O3

>  <MolWeight> (862)
356.49838

>  <Cat> (862)
S3149

>  <Name> (862)
Estradiol valerate

>  <Synonyms> (862)
E2V

>  <Target> (862)
Estrogen/progestogen Receptor

>  <Form> (862)
free base

>  <CAS> (862)
979-32-8

>  <URL> (862)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
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 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1029

>  <Formula> (863)
C27H33N3O6S

>  <MolWeight> (863)
527.63242

>  <Cat> (863)
S3151

>  <Name> (863)
Gliquidone

>  <Synonyms> (863)
Glurenorm,AR-DF 26

>  <Target> (863)
Potassium Channel

>  <Form> (863)
free base

>  <CAS> (863)
33342-05-1

>  <URL> (863)
http://selleckchem.com/products/gliquidone.html

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1031

>  <Formula> (864)
C15H23ClN2O

>  <MolWeight> (864)
282.80892

>  <Cat> (864)
S3155

>  <Name> (864)
Mepivacaine HCl

>  <Synonyms> (864)
N/A

>  <Target> (864)
Sodium Channel

>  <Form> (864)
HCl

>  <CAS> (864)
1722-62-9

>  <URL> (864)
http://selleckchem.com/products/mepivacaine-hydrochloride.html

$$$$
Benztropine mesylate.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (865)
1033

>  <Formula> (865)
C22H29NO4S

>  <MolWeight> (865)
403.53496

>  <Cat> (865)
S3163

>  <Name> (865)
Benztropine mesylate

>  <Synonyms> (865)
Cogentin mesylate, Benztropine methanesulfonate

>  <Target> (865)
Dopamine Receptor

>  <Form> (865)
Mesylate

>  <CAS> (865)
132-17-2

>  <URL> (865)
http://selleckchem.com/products/benztropine-mesylate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/04092413262D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1034

>  <Formula> (866)
C8H14Cl2N2

>  <MolWeight> (866)
209.11616

>  <Cat> (866)
S3176

>  <Name> (866)
Betahistine 2HCl

>  <Synonyms> (866)
PT-9

>  <Target> (866)
Histamine Receptor

>  <Form> (866)
2HCl

>  <CAS> (866)
5579-84-0

>  <URL> (866)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (867)
1035

>  <Formula> (867)
C12H21N3O5S3

>  <MolWeight> (867)
383.50724

>  <Cat> (867)
S3178

>  <Name> (867)
Brinzolamide

>  <Synonyms> (867)
AL-4862

>  <Target> (867)
Carbonic Anhydrase

>  <Form> (867)
free base

>  <CAS> (867)
138890-62-7

>  <URL> (867)
http://selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1037

>  <Formula> (868)
C22H27BrN2O2S

>  <MolWeight> (868)
463.43098

>  <Cat> (868)
S3180

>  <Name> (868)
Eletriptan HBr

>  <Synonyms> (868)
UK-116044

>  <Target> (868)
5-HT Receptor

>  <Form> (868)
HBr

>  <CAS> (868)
177834-92-3

>  <URL> (868)
http://selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1038

>  <Formula> (869)
C14H12FNO3

>  <MolWeight> (869)
261.2483832

>  <Cat> (869)
S3181

>  <Name> (869)
Flumequine

>  <Synonyms> (869)
R-802

>  <Target> (869)
Topoisomerase

>  <Form> (869)
free base

>  <CAS> (869)
42835-25-6

>  <URL> (869)
http://selleckchem.com/products/flumequine.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (870)
1041

>  <Formula> (870)
C21H26Cl2F3N3S

>  <MolWeight> (870)
480.4174496

>  <Cat> (870)
S3201

>  <Name> (870)
Trifluoperazine 2HCl

>  <Synonyms> (870)
SKF5019

>  <Target> (870)
Dopamine Receptor

>  <Form> (870)
2HCl

>  <CAS> (870)
440-17-5

>  <URL> (870)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (871)
1042

>  <Formula> (871)
C9H12ClNO3

>  <MolWeight> (871)
217.64948

>  <Cat> (871)
S3185

>  <Name> (871)
Adrenalone HCl

>  <Synonyms> (871)
N/A

>  <Target> (871)
Adrenergic Receptor

>  <Form> (871)
HCl

>  <CAS> (871)
62-13-5

>  <URL> (871)
http://selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1043

>  <Formula> (872)
C18H21NO

>  <MolWeight> (872)
267.36544

>  <Cat> (872)
S3196

>  <Name> (872)
Azacyclonol

>  <Synonyms> (872)
MER 17, MDL 4829

>  <Target> (872)
5-HT Receptor

>  <Form> (872)
free base

>  <CAS> (872)
115-46-8

>  <URL> (872)
http://selleckchem.com/products/azacyclonol.html

$$$$
Triflusal.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (873)
1045

>  <Formula> (873)
C10H7F3O4

>  <MolWeight> (873)
248.1553896

>  <Cat> (873)
S3200

>  <Name> (873)
Triflusal

>  <Synonyms> (873)
UR1501

>  <Target> (873)
COX

>  <Form> (873)
free base

>  <CAS> (873)
322-79-2

>  <URL> (873)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (874)
1046

>  <Formula> (874)
C22H24N4O4

>  <MolWeight> (874)
408.45036

>  <Cat> (874)
S1462

>  <Name> (874)
AZD6482

>  <Synonyms> (874)
KIN-193

>  <Target> (874)
PI3K

>  <Form> (874)
free base

>  <CAS> (874)
1173900-33-8

>  <URL> (874)
http://selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (875)
1047

>  <Formula> (875)
C22H19ClN6O2S

>  <MolWeight> (875)
466.94326

>  <Cat> (875)
S2755

>  <Name> (875)
Varlitinib

>  <Synonyms> (875)
ARRY334543

>  <Target> (875)
EGFR

>  <Form> (875)
free base

>  <CAS> (875)
845272-21-1

>  <URL> (875)
http://selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (876)
1048

>  <Formula> (876)
C12H17ClN2S

>  <MolWeight> (876)
256.79478

>  <Cat> (876)
S2516

>  <Name> (876)
Xylazine HCl

>  <Synonyms> (876)
BAY 1470 hydrochloride

>  <Target> (876)
Adrenergic Receptor

>  <Form> (876)
Hydrochloride

>  <CAS> (876)
23076-35-9

>  <URL> (876)
http://selleckchem.com/products/Xylazine(Rompun).html

$$$$
Catharanthine.cdx
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    4.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4161    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8039    2.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7251    3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1905    6.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7396    7.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549    1.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  6  0  0  0
 16 19  1  6  0  0  0
 11 21  1  1  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 10 20  1  1  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1049

>  <Formula> (877)
C21H24N2O2

>  <MolWeight> (877)
336.42746

>  <Cat> (877)
S3202

>  <Name> (877)
Catharanthine

>  <Synonyms> (877)
N/A

>  <Target> (877)
AChR

>  <Form> (877)
free base

>  <CAS> (877)
2468-21-5

>  <URL> (877)
http://selleckchem.com/products/catharanthine.html

$$$$
Fexofenadine HCl.cdx
csChFnd80/04092413262D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
  9 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (878)
1050

>  <Formula> (878)
C32H40ClNO4

>  <MolWeight> (878)
538.1173

>  <Cat> (878)
S3208

>  <Name> (878)
Fexofenadine HCl

>  <Synonyms> (878)
MDL 16455A

>  <Target> (878)
Histamine Receptor

>  <Form> (878)
HCl

>  <CAS> (878)
153439-40-8

>  <URL> (878)
http://selleckchem.com/products/fexofenadine-hcl.html

$$$$
Moclobemide.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (879)
1051

>  <Formula> (879)
C13H17ClN2O2

>  <MolWeight> (879)
268.73928

>  <Cat> (879)
S3212

>  <Name> (879)
Moclobemide (Ro 111163)

>  <Synonyms> (879)
N/A

>  <Target> (879)
MAO

>  <Form> (879)
free base

>  <CAS> (879)
71320-77-9

>  <URL> (879)
http://selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (880)
1052

>  <Formula> (880)
C19H14N2O2S

>  <MolWeight> (880)
334.39166

>  <Cat> (880)
S2823

>  <Name> (880)
Tideglusib (NP031112)

>  <Synonyms> (880)
NP-12

>  <Target> (880)
COVID-19,GSK-3

>  <Form> (880)
free base

>  <CAS> (880)
865854-05-3

>  <URL> (880)
http://selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7715    5.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536    5.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    5.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    6.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2576    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    0.5620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  2  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 19 30  3  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (881)
1053

>  <Formula> (881)
C21H15F4N5O2S

>  <MolWeight> (881)
477.4347128

>  <Cat> (881)
S2840

>  <Name> (881)
Apalutamide?(ARN-509)

>  <Synonyms> (881)
N/A

>  <Target> (881)
Androgen Receptor

>  <Form> (881)
free base

>  <CAS> (881)
956104-40-8

>  <URL> (881)
http://selleckchem.com/products/arn-509.html

$$$$
Ascorbic acid.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (882)
1054

>  <Formula> (882)
C6H8O6

>  <MolWeight> (882)
176.12412

>  <Cat> (882)
S3114

>  <Name> (882)
Vitamin C

>  <Synonyms> (882)
L-Ascorbic acid

>  <Target> (882)
Vitamin

>  <Form> (882)
free base

>  <CAS> (882)
50-81-7

>  <URL> (882)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04092413262D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1056

>  <Formula> (883)
C40H57N5O7

>  <MolWeight> (883)
719.90988

>  <Cat> (883)
S2853

>  <Name> (883)
Carfilzomib (PR-171)

>  <Synonyms> (883)
N/A

>  <Target> (883)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (883)
free base

>  <CAS> (883)
868540-17-4

>  <URL> (883)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (884)
1057

>  <Formula> (884)
C17H14O4S

>  <MolWeight> (884)
314.35566

>  <Cat> (884)
S3043

>  <Name> (884)
Rofecoxib

>  <Synonyms> (884)
MK-0966

>  <Target> (884)
COX

>  <Form> (884)
free base

>  <CAS> (884)
162011-90-7

>  <URL> (884)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
1058

>  <Formula> (885)
C25H20N4O5

>  <MolWeight> (885)
456.4501

>  <Cat> (885)
S3046

>  <Name> (885)
Azilsartan

>  <Synonyms> (885)
TAK-536

>  <Target> (885)
Angiotensin Receptor

>  <Form> (885)
free base

>  <CAS> (885)
147403-03-0

>  <URL> (885)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
Cinepazide maleate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (886)
1059

>  <Formula> (886)
C26H35N3O9

>  <MolWeight> (886)
533.5708

>  <Cat> (886)
S3045

>  <Name> (886)
Cinepazide maleate

>  <Synonyms> (886)
N/A

>  <Target> (886)
Calcium Channel

>  <Form> (886)
Maleate

>  <CAS> (886)
26328-04-1

>  <URL> (886)
http://selleckchem.com/products/cinepazide-maleate.html

$$$$
BML-190.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (887)
1060

>  <Formula> (887)
C23H23ClN2O4

>  <MolWeight> (887)
426.89272

>  <Cat> (887)
S2854

>  <Name> (887)
BML-190

>  <Synonyms> (887)
IMMA

>  <Target> (887)
Cannabinoid Receptor

>  <Form> (887)
free base

>  <CAS> (887)
2854-32-2

>  <URL> (887)
http://selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (888)
1061

>  <Formula> (888)
C15H14N2O

>  <MolWeight> (888)
238.28446

>  <Cat> (888)
S2845

>  <Name> (888)
Semaxanib (SU5416)

>  <Synonyms> (888)
semaxinib

>  <Target> (888)
VEGFR

>  <Form> (888)
free base

>  <CAS> (888)
204005-46-9

>  <URL> (888)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (889)
1062

>  <Formula> (889)
C18H22N4O4

>  <MolWeight> (889)
358.39168

>  <Cat> (889)
S2842

>  <Name> (889)
SAR131675

>  <Synonyms> (889)
N/A

>  <Target> (889)
VEGFR

>  <Form> (889)
free base

>  <CAS> (889)
1433953-83-3

>  <URL> (889)
http://selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (890)
1063

>  <Formula> (890)
C15H14O3

>  <MolWeight> (890)
242.26986

>  <Cat> (890)
S2450

>  <Name> (890)
Equol

>  <Synonyms> (890)
N/A

>  <Target> (890)
Estrogen/progestogen Receptor

>  <Form> (890)
free base

>  <CAS> (890)
531-95-3

>  <URL> (890)
http://selleckchem.com/products/equol.html

$$$$
SB-269970 HCl.cdx
csChFnd80/04092413262D

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  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1064

>  <Formula> (891)
C18H29ClN2O3S

>  <MolWeight> (891)
388.95246

>  <Cat> (891)
S2849

>  <Name> (891)
SB269970 HCl

>  <Synonyms> (891)
N/A

>  <Target> (891)
5-HT Receptor

>  <Form> (891)
Hydrochloride

>  <CAS> (891)
261901-57-9

>  <URL> (891)
http://selleckchem.com/products/sb-269970-hcl.html

$$$$
AM251.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (892)
1065

>  <Formula> (892)
C22H21Cl2IN4O

>  <MolWeight> (892)
555.23881

>  <Cat> (892)
S2819

>  <Name> (892)
AM251

>  <Synonyms> (892)
N/A

>  <Target> (892)
Cannabinoid Receptor

>  <Form> (892)
free base

>  <CAS> (892)
183232-66-8

>  <URL> (892)
http://selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (893)
1066

>  <Formula> (893)
C24H23N5OS

>  <MolWeight> (893)
429.53732

>  <Cat> (893)
S2858

>  <Name> (893)
StemRegenin 1 (SR1)

>  <Synonyms> (893)
N/A

>  <Target> (893)
AhR

>  <Form> (893)
free base

>  <CAS> (893)
1227633-49-9

>  <URL> (893)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/04092413262D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (894)
1067

>  <Formula> (894)
C29H43BrN2O4

>  <MolWeight> (894)
563.56672

>  <Cat> (894)
S3047

>  <Name> (894)
Otilonium Bromide

>  <Synonyms> (894)
N/A

>  <Target> (894)
AChR

>  <Form> (894)
quaternary-N bromide salt

>  <CAS> (894)
26095-59-0

>  <URL> (894)
http://selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (895)
1068

>  <Formula> (895)
C9H12ClN3O4

>  <MolWeight> (895)
261.66228

>  <Cat> (895)
S1973

>  <Name> (895)
Cyclocytidine HCl

>  <Synonyms> (895)
NSC 145668 HCl

>  <Target> (895)
DNA/RNA Synthesis

>  <Form> (895)
Hydrochloride

>  <CAS> (895)
10212-25-6

>  <URL> (895)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (896)
1069

>  <Formula> (896)
C15H8ClF6NO2

>  <MolWeight> (896)
383.6729392

>  <Cat> (896)
S2864

>  <Name> (896)
IMD 0354

>  <Synonyms> (896)
IKK2 Inhibitor V

>  <Target> (896)
I¦ÊB/IKK

>  <Form> (896)
free base

>  <CAS> (896)
978-62-1

>  <URL> (896)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (897)
1070

>  <Formula> (897)
C14H13N3O2S

>  <MolWeight> (897)
287.33692

>  <Cat> (897)
S2863

>  <Name> (897)
Nodinitib-1

>  <Synonyms> (897)
ML130

>  <Target> (897)
NOD

>  <Form> (897)
free base

>  <CAS> (897)
799264-47-4

>  <URL> (897)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (898)
1071

>  <Formula> (898)
C12H8ClN3O3

>  <MolWeight> (898)
277.66322

>  <Cat> (898)
S2871

>  <Name> (898)
T0070907

>  <Synonyms> (898)
N/A

>  <Target> (898)
DNA-PK,PPAR,RAD51

>  <Form> (898)
free base

>  <CAS> (898)
313516-66-4

>  <URL> (898)
http://selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/04092413262D

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   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (899)
1072

>  <Formula> (899)
C33H37F2N7O4

>  <MolWeight> (899)
633.6881864

>  <Cat> (899)
S2859

>  <Name> (899)
Golvatinib (E7050)

>  <Synonyms> (899)
N/A

>  <Target> (899)
c-Met,VEGFR

>  <Form> (899)
free base

>  <CAS> (899)
928037-13-2

>  <URL> (899)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
Bosentan hydrate.cdx
csChFnd80/04092413262D

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    4.8497    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
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 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1073

>  <Formula> (900)
C27H31N5O7S

>  <MolWeight> (900)
569.62934

>  <Cat> (900)
S3051

>  <Name> (900)
Bosentan Hydrate

>  <Synonyms> (900)
Ro 47-0203

>  <Target> (900)
Endothelin Receptor

>  <Form> (900)
Hydrate

>  <CAS> (900)
157212-55-0

>  <URL> (900)
http://selleckchem.com/products/bosentan-hydrate.html

$$$$
WHI-P154.cdx
csChFnd80/04092413262D

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    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (901)
1074

>  <Formula> (901)
C16H14BrN3O3

>  <MolWeight> (901)
376.20466

>  <Cat> (901)
S2867

>  <Name> (901)
WHI-P154

>  <Synonyms> (901)
N/A

>  <Target> (901)
EGFR,JAK

>  <Form> (901)
free base

>  <CAS> (901)
211555-04-3

>  <URL> (901)
http://selleckchem.com/products/whi-p154.html

$$$$
VUF 10166.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (902)
1075

>  <Formula> (902)
C13H15ClN4

>  <MolWeight> (902)
262.738

>  <Cat> (902)
S2865

>  <Name> (902)
VUF 10166

>  <Synonyms> (902)
N/A

>  <Target> (902)
5-HT Receptor

>  <Form> (902)
free base

>  <CAS> (902)
155584-74-0

>  <URL> (902)
http://selleckchem.com/products/vuf-10166.html

$$$$
Alverine citrate.cdx
csChFnd80/04092413262D

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    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (903)
1076

>  <Formula> (903)
C26H35NO7

>  <MolWeight> (903)
473.5586

>  <Cat> (903)
S3054

>  <Name> (903)
Alverine Citrate

>  <Synonyms> (903)
NSC 35459

>  <Target> (903)
5-HT Receptor

>  <Form> (903)
Citrate

>  <CAS> (903)
5560-59-8

>  <URL> (903)
http://selleckchem.com/products/alverine-citrate.html

$$$$
Azelnidipine.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 13  1  0  0  0  0
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  1 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
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 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1077

>  <Formula> (904)
C33H34N4O6

>  <MolWeight> (904)
582.64626

>  <Cat> (904)
S3053

>  <Name> (904)
Azelnidipine

>  <Synonyms> (904)
UR-12592

>  <Target> (904)
Calcium Channel

>  <Form> (904)
free base

>  <CAS> (904)
123524-52-7

>  <URL> (904)
http://selleckchem.com/products/azelnidipine.html

$$$$
Forskolin.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
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  3 22  1  0  0  0  0
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  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (905)
1078

>  <Formula> (905)
C22H34O7

>  <MolWeight> (905)
410.50116

>  <Cat> (905)
S2449

>  <Name> (905)
Colforsin

>  <Synonyms> (905)
Forskolin, HL 362, Coleonol

>  <Target> (905)
Autophagy,cAMP,FXR

>  <Form> (905)
free base

>  <CAS> (905)
66575-29-9

>  <URL> (905)
http://selleckchem.com/products/forskolin.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (906)
1080

>  <Formula> (906)
C18H22Cl2N2O2

>  <MolWeight> (906)
369.28548

>  <Cat> (906)
S3063

>  <Name> (906)
Diclofenac Diethylamine

>  <Synonyms> (906)
N/A

>  <Target> (906)
COX

>  <Form> (906)
Diethylamine

>  <CAS> (906)
78213-16-8

>  <URL> (906)
http://selleckchem.com/products/diclofenac-diethylamine.html

$$$$
Epinephrine HCl.cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1082

>  <Formula> (907)
C9H14ClNO3

>  <MolWeight> (907)
219.66536

>  <Cat> (907)
S3061

>  <Name> (907)
Epinephrine HCl

>  <Synonyms> (907)
Adrenaline

>  <Target> (907)
Adrenergic Receptor

>  <Form> (907)
HCl

>  <CAS> (907)
55-31-2

>  <URL> (907)
http://selleckchem.com/products/epinephrine-hcl-adrenaline.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (908)
1084

>  <Formula> (908)
C28H37ClO7

>  <MolWeight> (908)
521.04218

>  <Cat> (908)
S3078

>  <Name> (908)
Beclomethasone dipropionate

>  <Synonyms> (908)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (908)
Glucocorticoid Receptor

>  <Form> (908)
free base

>  <CAS> (908)
5534-09-8

>  <URL> (908)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Naloxone HCL.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (909)
1085

>  <Formula> (909)
C19H22ClNO4

>  <MolWeight> (909)
363.83528

>  <Cat> (909)
S3066

>  <Name> (909)
Naloxone HCl

>  <Synonyms> (909)
N/A

>  <Target> (909)
Opioid Receptor

>  <Form> (909)
HCl

>  <CAS> (909)
357-08-4

>  <URL> (909)
http://selleckchem.com/products/naloxone-hcl.html

$$$$
Pircetam.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (910)
1086

>  <Formula> (910)
C6H10N2O2

>  <MolWeight> (910)
142.1558

>  <Cat> (910)
S3070

>  <Name> (910)
Piracetam

>  <Synonyms> (910)
UCB 6215

>  <Target> (910)
GluR

>  <Form> (910)
free base

>  <CAS> (910)
7491-74-9

>  <URL> (910)
http://selleckchem.com/products/piracetam.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04092413262D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (911)
1088

>  <Formula> (911)
CNa3O5P

>  <MolWeight> (911)
191.950771

>  <Cat> (911)
S3076

>  <Name> (911)
Foscarnet Sodium

>  <Synonyms> (911)
Phosphonoformate

>  <Target> (911)
Reverse Transcriptase

>  <Form> (911)
Sodium

>  <CAS> (911)
63585-09-1

>  <URL> (911)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (912)
1090

>  <Formula> (912)
C9H10O3

>  <MolWeight> (912)
166.1739

>  <Cat> (912)
S2425

>  <Name> (912)
Apocynin (NSC 2146)

>  <Synonyms> (912)
Acetovanillone, NSC 209524

>  <Target> (912)
NADPH-oxidase

>  <Form> (912)
free base

>  <CAS> (912)
498-02-2

>  <URL> (912)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (913)
1091

>  <Formula> (913)
C23H28O6

>  <MolWeight> (913)
400.46482

>  <Cat> (913)
S3600

>  <Name> (913)
Schisandrin B (Sch B)

>  <Synonyms> (913)
N/A

>  <Target> (913)
ATM/ATR,P-gp

>  <Form> (913)
free base

>  <CAS> (913)
61281-37-6

>  <URL> (913)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/04092413262D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (914)
1092

>  <Formula> (914)
C38H44O8

>  <MolWeight> (914)
628.75116

>  <Cat> (914)
S2448

>  <Name> (914)
Gambogic Acid

>  <Synonyms> (914)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (914)
Bcl-2,Caspase

>  <Form> (914)
free base

>  <CAS> (914)
2752-65-0

>  <URL> (914)
http://selleckchem.com/products/gambogic-acid.html

$$$$
etravirine (TMC125).cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7166    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    9.7984    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 21 24  2  0  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1094

>  <Formula> (915)
C20H15BrN6O

>  <MolWeight> (915)
435.2767

>  <Cat> (915)
S3080

>  <Name> (915)
Etravirine (TMC125)

>  <Synonyms> (915)
R-165335

>  <Target> (915)
Reverse Transcriptase

>  <Form> (915)
free base

>  <CAS> (915)
269055-15-4

>  <URL> (915)
http://selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (916)
1095

>  <Formula> (916)
C13H12FN3O3S

>  <MolWeight> (916)
309.3160832

>  <Cat> (916)
S2866

>  <Name> (916)
U-104

>  <Synonyms> (916)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (916)
Carbonic Anhydrase

>  <Form> (916)
free base

>  <CAS> (916)
178606-66-1

>  <URL> (916)
http://selleckchem.com/products/u-104.html

$$$$
MRS 2578.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (917)
1096

>  <Formula> (917)
C20H20N6S4

>  <MolWeight> (917)
472.673

>  <Cat> (917)
S2855

>  <Name> (917)
MRS 2578

>  <Synonyms> (917)
N/A

>  <Target> (917)
P2 Receptor

>  <Form> (917)
free base

>  <CAS> (917)
711019-86-2

>  <URL> (917)
http://selleckchem.com/products/mrs-2578.html

$$$$
Camostat mesilate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (918)
1097

>  <Formula> (918)
C21H26N4O8S

>  <MolWeight> (918)
494.51814

>  <Cat> (918)
S2874

>  <Name> (918)
Camostat Mesilate

>  <Synonyms> (918)
FOY-305, FOY-S980

>  <Target> (918)
COVID-19,Sodium Channel

>  <Form> (918)
Mesilate

>  <CAS> (918)
59721-29-8

>  <URL> (918)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (919)
1098

>  <Formula> (919)
C30H30ClN3O4

>  <MolWeight> (919)
532.0299

>  <Cat> (919)
S3052

>  <Name> (919)
Rupatadine Fumarate

>  <Synonyms> (919)
N/A

>  <Target> (919)
Histamine Receptor

>  <Form> (919)
Fumarate

>  <CAS> (919)
182349-12-8

>  <URL> (919)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/04092413262D

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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 22 18  2  0  0  0  0
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 34 35  2  0  0  0  0
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M  END
>  <Mol_ID> (920)
1099

>  <Formula> (920)
C28H22Cl3NO4

>  <MolWeight> (920)
542.83758

>  <Cat> (920)
S2782

>  <Name> (920)
GW4064

>  <Synonyms> (920)
N/A

>  <Target> (920)
Autophagy,FXR

>  <Form> (920)
free base

>  <CAS> (920)
278779-30-9

>  <URL> (920)
http://selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (921)
1100

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C12H9ClN2O

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S2862

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VU 0364770

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N/A

>  <Target> (921)
GluR

>  <Form> (921)
free base

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61350-00-3

>  <URL> (921)
http://selleckchem.com/products/vu-0364770.html

$$$$
Guanosine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (922)
1101

>  <Formula> (922)
C10H13N5O5

>  <MolWeight> (922)
283.24072

>  <Cat> (922)
S2439

>  <Name> (922)
Guanosine

>  <Synonyms> (922)
N/A

>  <Target> (922)
Nucleoside Analog/Antimetabolite

>  <Form> (922)
free base

>  <CAS> (922)
118-00-3

>  <URL> (922)
http://selleckchem.com/products/guanosine.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (923)
1102

>  <Formula> (923)
C16H32Br2N2

>  <MolWeight> (923)
412.24668

>  <Cat> (923)
S2860

>  <Name> (923)
IEM 1754 2HBr

>  <Synonyms> (923)
N/A

>  <Target> (923)
GluR

>  <Form> (923)
DihydrobroMide

>  <CAS> (923)
162831-31-4

>  <URL> (923)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (924)
1103

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C15H12N2OS2

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300.39858

>  <Cat> (924)
S2885

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A-205804

>  <Synonyms> (924)
N/A

>  <Target> (924)
Integrin

>  <Form> (924)
free base

>  <CAS> (924)
251992-66-2

>  <URL> (924)
http://selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (925)
1104

>  <Formula> (925)
C28H29N5OS

>  <MolWeight> (925)
483.62776

>  <Cat> (925)
S2882

>  <Name> (925)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (925)
N/A

>  <Target> (925)
I¦ÊB/IKK,LRRK2

>  <Form> (925)
free base

>  <CAS> (925)
873225-46-8

>  <URL> (925)
http://selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/04092413262D

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    5.1368    2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5371    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5329    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
  6 13  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1105

>  <Formula> (926)
C28H32N2O7

>  <MolWeight> (926)
508.56288

>  <Cat> (926)
S3083

>  <Name> (926)
Indacaterol Maleate

>  <Synonyms> (926)
QAB149

>  <Target> (926)
Adrenergic Receptor

>  <Form> (926)
Maleate

>  <CAS> (926)
753498-25-8

>  <URL> (926)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1106

>  <Formula> (927)
C30H48O3

>  <MolWeight> (927)
456.70032

>  <Cat> (927)
S3603

>  <Name> (927)
Betulinic acid

>  <Synonyms> (927)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (927)
NF-¦ÊB,Topoisomerase

>  <Form> (927)
free base

>  <CAS> (927)
472-15-1

>  <URL> (927)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04092413262D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (928)
1107

>  <Formula> (928)
C20H24O6

>  <MolWeight> (928)
360.40096

>  <Cat> (928)
S3604

>  <Name> (928)
Triptolide (PG490)

>  <Synonyms> (928)
NSC 163062

>  <Target> (928)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (928)
free base

>  <CAS> (928)
38748-32-2

>  <URL> (928)
http://selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (929)
1108

>  <Formula> (929)
C21H20F3N7O3S

>  <MolWeight> (929)
507.4888096

>  <Cat> (929)
S2890

>  <Name> (929)
PF-562271

>  <Synonyms> (929)
PF-00562271

>  <Target> (929)
CDK,FAK,Pyk2

>  <Form> (929)
free base

>  <CAS> (929)
717907-75-0

>  <URL> (929)
http://selleckchem.com/products/pf-562271.html

$$$$
Pirfenidone.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (930)
1109

>  <Formula> (930)
C12H11NO

>  <MolWeight> (930)
185.22184

>  <Cat> (930)
S2907

>  <Name> (930)
Pirfenidone (S-7701)

>  <Synonyms> (930)
AMR-69

>  <Target> (930)
CCR,TGF-beta/Smad

>  <Form> (930)
free base

>  <CAS> (930)
53179-13-8

>  <URL> (930)
http://selleckchem.com/products/pirfenidone.html

$$$$
VU 0361737.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (931)
1111

>  <Formula> (931)
C13H11ClN2O2

>  <MolWeight> (931)
262.69164

>  <Cat> (931)
S2892

>  <Name> (931)
VU 0361737

>  <Synonyms> (931)
N/A

>  <Target> (931)
GluR

>  <Form> (931)
free base

>  <CAS> (931)
1161205-04-4

>  <URL> (931)
http://selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (932)
1112

>  <Formula> (932)
C17H13N3O

>  <MolWeight> (932)
275.30462

>  <Cat> (932)
S2891

>  <Name> (932)
GW441756

>  <Synonyms> (932)
N/A

>  <Target> (932)
Apoptosis related,Caspase,Trk receptor

>  <Form> (932)
free base

>  <CAS> (932)
504433-23-2

>  <URL> (932)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (933)
1113

>  <Formula> (933)
C19H23F2N5O2

>  <MolWeight> (933)
391.4150264

>  <Cat> (933)
S2843

>  <Name> (933)
BI-D1870

>  <Synonyms> (933)
N/A

>  <Target> (933)
Autophagy,ROS,S6 Kinase

>  <Form> (933)
free base

>  <CAS> (933)
501437-28-1

>  <URL> (933)
http://selleckchem.com/products/bi-d1870.html

$$$$
SB 271046.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (934)
1114

>  <Formula> (934)
C20H22ClN3O3S2

>  <MolWeight> (934)
451.98998

>  <Cat> (934)
S2856

>  <Name> (934)
SB 271046 hydrochloride

>  <Synonyms> (934)
N/A

>  <Target> (934)
5-HT Receptor

>  <Form> (934)
hydrochloride

>  <CAS> (934)
209481-24-3

>  <URL> (934)
http://selleckchem.com/products/sb-271046.html

$$$$
SB 742457.cdx
csChFnd80/04092413262D

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1115

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5-HT Receptor

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free base

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607742-69-8

>  <URL> (935)
http://selleckchem.com/products/sb-742457.html

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Tyrphostin AG 17.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (936)
1116

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C18H22N2O

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Tyrphostin 9

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SF 6847, RG-50872

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EGFR,PDGFR

>  <Form> (936)
free base

>  <CAS> (936)
10537-47-0

>  <URL> (936)
http://selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM323881 HCl.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (937)
1117

>  <Formula> (937)
C22H19ClFN3O2

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>  <Cat> (937)
S2896

>  <Name> (937)
ZM 323881 HCl

>  <Synonyms> (937)
N/A

>  <Target> (937)
VEGFR

>  <Form> (937)
Hydrochloride

>  <CAS> (937)
193000-39-4

>  <URL> (937)
http://selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (938)
1118

>  <Formula> (938)
C16H13ClFN3O2

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>  <Cat> (938)
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>  <Name> (938)
ZM 306416

>  <Synonyms> (938)
CB 676475

>  <Target> (938)
VEGFR

>  <Form> (938)
free base

>  <CAS> (938)
690206-97-4

>  <URL> (938)
http://selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/04092413262D

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1119

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C16H13FN2O2S

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CCG 50014

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RGS

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free base

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883050-24-6

>  <URL> (939)
http://selleckchem.com/products/ccg-50014.html

$$$$
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    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (940)
1120

>  <Formula> (940)
C17H18N6

>  <MolWeight> (940)
306.36502

>  <Cat> (940)
S2902

>  <Name> (940)
S-Ruxolitinib (INCB018424)

>  <Synonyms> (940)
N/A

>  <Target> (940)
JAK

>  <Form> (940)
free base

>  <CAS> (940)
941685-37-6

>  <URL> (940)
http://selleckchem.com/products/s-ruxolitinib.html

$$$$
Lumiracoxib.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 14  9  1  0  0  0  0
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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1121

>  <Formula> (941)
C15H13ClFNO2

>  <MolWeight> (941)
293.7206232

>  <Cat> (941)
S2903

>  <Name> (941)
Lumiracoxib

>  <Synonyms> (941)
COX-189

>  <Target> (941)
COX

>  <Form> (941)
free base

>  <CAS> (941)
220991-20-8

>  <URL> (941)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
JNJ7777120.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2802    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1122

>  <Formula> (942)
C14H16ClN3O

>  <MolWeight> (942)
277.74934

>  <Cat> (942)
S2905

>  <Name> (942)
JNJ-7777120

>  <Synonyms> (942)
N/A

>  <Target> (942)
Histamine Receptor

>  <Form> (942)
free base

>  <CAS> (942)
459168-41-3

>  <URL> (942)
http://selleckchem.com/products/jnj-7777120.html

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (943)
1124

>  <Formula> (943)
C23H27Cl2N3O2

>  <MolWeight> (943)
448.38538

>  <Cat> (943)
S1975

>  <Name> (943)
Aripiprazole

>  <Synonyms> (943)
OPC-14597

>  <Target> (943)
5-HT Receptor

>  <Form> (943)
free base

>  <CAS> (943)
129722-12-9

>  <URL> (943)
http://selleckchem.com/products/aripiprazole-abilify.html

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1125

>  <Formula> (944)
C18H20ClNOS

>  <MolWeight> (944)
333.8755

>  <Cat> (944)
S2084

>  <Name> (944)
Duloxetine HCl

>  <Synonyms> (944)
LY-248686 HCl

>  <Target> (944)
5-HT Receptor,Serotonin Transporter

>  <Form> (944)
HCl

>  <CAS> (944)
136434-34-9

>  <URL> (944)
http://selleckchem.com/products/duloxetine-hcl-cymbalta.html

$$$$
Almotriptan malate.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (945)
1126

>  <Formula> (945)
C21H31N3O7S

>  <MolWeight> (945)
469.55174

>  <Cat> (945)
S2096

>  <Name> (945)
Almotriptan Malate

>  <Synonyms> (945)
LAS 31416

>  <Target> (945)
5-HT Receptor

>  <Form> (945)
Malate

>  <CAS> (945)
181183-52-8

>  <URL> (945)
http://selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1127

>  <Formula> (946)
C19H21ClFNO3

>  <MolWeight> (946)
365.8263432

>  <Cat> (946)
S3005

>  <Name> (946)
Paroxetine HCl

>  <Synonyms> (946)
BRL-29060A, FG-7051

>  <Target> (946)
Serotonin Transporter

>  <Form> (946)
Hydrochloride

>  <CAS> (946)
78246-49-8

>  <URL> (946)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/04092413262D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (947)
1128

>  <Formula> (947)
C19H30ClN5O6

>  <MolWeight> (947)
459.9244

>  <Cat> (947)
S2059

>  <Name> (947)
Terazosin HCl Dihydrate

>  <Synonyms> (947)
N/A

>  <Target> (947)
Adrenergic Receptor

>  <Form> (947)
HCl & Dihydrate

>  <CAS> (947)
70024-40-7

>  <URL> (947)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (948)
1129

>  <Formula> (948)
C27H37ClN2O5

>  <MolWeight> (948)
505.04608

>  <Cat> (948)
S2086

>  <Name> (948)
Ivabradine HCl

>  <Synonyms> (948)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (948)
Adrenergic Receptor

>  <Form> (948)
HCl

>  <CAS> (948)
148849-67-6

>  <URL> (948)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Betaxolol.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (949)
1130

>  <Formula> (949)
C18H29NO3

>  <MolWeight> (949)
307.42776

>  <Cat> (949)
S2091

>  <Name> (949)
Betaxolol

>  <Synonyms> (949)
SL 75212,Dextrobetaxolol

>  <Target> (949)
Adrenergic Receptor

>  <Form> (949)
free base

>  <CAS> (949)
63659-18-7

>  <URL> (949)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
Detomidine hydrochloride.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (950)
1131

>  <Formula> (950)
C12H15ClN2

>  <MolWeight> (950)
222.7139

>  <Cat> (950)
S2092

>  <Name> (950)
Detomidine HCl

>  <Synonyms> (950)
MPV 253AII

>  <Target> (950)
Adrenergic Receptor

>  <Form> (950)
HCl

>  <CAS> (950)
90038-01-0

>  <URL> (950)
http://selleckchem.com/products/detomidine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/04092413262D

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    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (951)
1132

>  <Formula> (951)
C65H82N2O18S2

>  <MolWeight> (951)
1243.47918

>  <Cat> (951)
S2113

>  <Name> (951)
Cisatracurium Besylate

>  <Synonyms> (951)
51W89

>  <Target> (951)
Adrenergic Receptor

>  <Form> (951)
Besylate

>  <CAS> (951)
96946-42-8

>  <URL> (951)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Levosulpiride.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (952)
1133

>  <Formula> (952)
C15H23N3O4S

>  <MolWeight> (952)
341.42582

>  <Cat> (952)
S2104

>  <Name> (952)
Levosulpiride

>  <Synonyms> (952)
RV-12309,S-(-)-Sulpiride

>  <Target> (952)
Dopamine Receptor

>  <Form> (952)
free base

>  <CAS> (952)
23672-07-3

>  <URL> (952)
http://selleckchem.com/products/levosulpiride-levogastrol.html

$$$$
Trimebutine.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5629    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1134

>  <Formula> (953)
C22H29NO5

>  <MolWeight> (953)
387.46936

>  <Cat> (953)
S2085

>  <Name> (953)
Trimebutine

>  <Synonyms> (953)
Mebutin

>  <Target> (953)
Opioid Receptor

>  <Form> (953)
free base

>  <CAS> (953)
39133-31-8

>  <URL> (953)
http://selleckchem.com/products/trimebutine.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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  2 17  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1135

>  <Formula> (954)
C20H24ClNO4

>  <MolWeight> (954)
377.86186

>  <Cat> (954)
S2103

>  <Name> (954)
Naltrexone HCl

>  <Synonyms> (954)
PTI-901

>  <Target> (954)
Opioid Receptor

>  <Form> (954)
Hydrochloride

>  <CAS> (954)
16676-29-2

>  <URL> (954)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   11.5061    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (955)
1136

>  <Formula> (955)
C22H25N7O2

>  <MolWeight> (955)
419.4796

>  <Cat> (955)
S2904

>  <Name> (955)
PF-477736

>  <Synonyms> (955)
PF-736, PF-00477736

>  <Target> (955)
Chk

>  <Form> (955)
free base

>  <CAS> (955)
952021-60-2

>  <URL> (955)
http://selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (956)
1137

>  <Formula> (956)
C13H9ClN2O3

>  <MolWeight> (956)
276.67516

>  <Cat> (956)
S2915

>  <Name> (956)
GW9662

>  <Synonyms> (956)
TIMTEC-BB SBB006523

>  <Target> (956)
PPAR

>  <Form> (956)
free base

>  <CAS> (956)
22978-25-2

>  <URL> (956)
http://selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (957)
1138

>  <Formula> (957)
C26H26N4O3

>  <MolWeight> (957)
442.50964

>  <Cat> (957)
S2911

>  <Name> (957)
Go 6983

>  <Synonyms> (957)
GOE 6983, G? 6983

>  <Target> (957)
PKC

>  <Form> (957)
free base

>  <CAS> (957)
133053-19-7

>  <URL> (957)
http://selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (958)
1139

>  <Formula> (958)
C20H19N5

>  <MolWeight> (958)
329.39836

>  <Cat> (958)
S2914

>  <Name> (958)
Dapivirine (TMC120)

>  <Synonyms> (958)
N/A

>  <Target> (958)
Reverse Transcriptase

>  <Form> (958)
free base

>  <CAS> (958)
244767-67-7

>  <URL> (958)
http://selleckchem.com/products/dapivirine.html

$$$$
ML 161.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (959)
1140

>  <Formula> (959)
C17H17BrN2O2

>  <MolWeight> (959)
361.23308

>  <Cat> (959)
S2916

>  <Name> (959)
ML161 (Parmodulin 2)

>  <Synonyms> (959)
N/A

>  <Target> (959)
PAR

>  <Form> (959)
free base

>  <CAS> (959)
423735-93-7

>  <URL> (959)
http://selleckchem.com/products/ml-161.html

$$$$
HC 030031.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (960)
1141

>  <Formula> (960)
C18H21N5O3

>  <MolWeight> (960)
355.39104

>  <Cat> (960)
S2918

>  <Name> (960)
HC-030031

>  <Synonyms> (960)
TOSLAB 829227

>  <Target> (960)
TRP Channel

>  <Form> (960)
free base

>  <CAS> (960)
349085-38-7

>  <URL> (960)
http://selleckchem.com/products/hc-030031.html

$$$$
IOX2.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (961)
1142

>  <Formula> (961)
C19H16N2O5

>  <MolWeight> (961)
352.34074

>  <Cat> (961)
S2919

>  <Name> (961)
IOX2

>  <Synonyms> (961)
JICL38

>  <Target> (961)
HIF

>  <Form> (961)
free base

>  <CAS> (961)
931398-72-0

>  <URL> (961)
http://selleckchem.com/products/iox2.html

$$$$
PF 573228.cdx
csChFnd80/04092413262D

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free base

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869288-64-2

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http://selleckchem.com/products/pf-573228.html

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CXCR

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free base

>  <CAS> (963)
55778-02-4

>  <URL> (963)
http://selleckchem.com/products/wz-811.html

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csChFnd80/04092413262D

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N/A

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eIF,PERK

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free base

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405060-95-9

>  <URL> (964)
http://selleckchem.com/products/salubrinal.html

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free base

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>  <URL> (965)
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>  <Formula> (966)
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>  <MolWeight> (966)
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N/A

>  <Target> (966)
PLK

>  <Form> (966)
free base

>  <CAS> (966)
1228960-69-7

>  <URL> (966)
http://selleckchem.com/products/mln0905.html

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icotinib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (967)
1148

>  <Formula> (967)
C22H21N3O4

>  <MolWeight> (967)
391.41984

>  <Cat> (967)
S2922

>  <Name> (967)
Icotinib (BPI-2009H)

>  <Synonyms> (967)
BPI-2009H

>  <Target> (967)
EGFR

>  <Form> (967)
free base

>  <CAS> (967)
610798-31-7

>  <URL> (967)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/04092413262D

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1149

>  <Formula> (968)
C24H21N3OS

>  <MolWeight> (968)
399.50804

>  <Cat> (968)
S2928

>  <Name> (968)
TAK-715

>  <Synonyms> (968)
N/A

>  <Target> (968)
p38 MAPK

>  <Form> (968)
free base

>  <CAS> (968)
303162-79-0

>  <URL> (968)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (969)
1150

>  <Formula> (969)
C10H10N2O2S

>  <MolWeight> (969)
222.2636

>  <Cat> (969)
S2926

>  <Name> (969)
TDZD-8

>  <Synonyms> (969)
NP 01139

>  <Target> (969)
COVID-19,GSK-3

>  <Form> (969)
free base

>  <CAS> (969)
327036-89-5

>  <URL> (969)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (970)
1151

>  <Formula> (970)
C13H16N2O2

>  <MolWeight> (970)
232.27834

>  <Cat> (970)
S1204

>  <Name> (970)
Melatonin (NSC 113928)

>  <Synonyms> (970)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (970)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (970)
free base

>  <CAS> (970)
73-31-4

>  <URL> (970)
http://selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/04092413262D

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 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (971)
1152

>  <Formula> (971)
C11H14N2O4

>  <MolWeight> (971)
238.23986

>  <Cat> (971)
S1330

>  <Name> (971)
Felbamate

>  <Synonyms> (971)
Felbatol, ADD-03055,W-554

>  <Target> (971)
NMDAR

>  <Form> (971)
free base

>  <CAS> (971)
25451-15-4

>  <URL> (971)
http://selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/04092413262D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (972)
1153

>  <Formula> (972)
C19H25F3N2O6

>  <MolWeight> (972)
434.4068096

>  <Cat> (972)
S1336

>  <Name> (972)
Fluvoxamine (DU-23000) maleate

>  <Synonyms> (972)
MK-264,DU-23000 maleate

>  <Target> (972)
Serotonin Transporter

>  <Form> (972)
Maleate

>  <CAS> (972)
61718-82-9

>  <URL> (972)
http://selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (973)
1154

>  <Formula> (973)
C15H12N2O2

>  <MolWeight> (973)
252.26798

>  <Cat> (973)
S1391

>  <Name> (973)
Oxcarbazepine

>  <Synonyms> (973)
GP47680

>  <Target> (973)
Sodium Channel

>  <Form> (973)
free base

>  <CAS> (973)
28721-07-5

>  <URL> (973)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1155

>  <Formula> (974)
C20H22BrCl2N3O2S

>  <MolWeight> (974)
519.28258

>  <Cat> (974)
S1582

>  <Name> (974)
H 89 2HCl

>  <Synonyms> (974)
N/A

>  <Target> (974)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (974)
Dihydrochloride

>  <CAS> (974)
130964-39-5

>  <URL> (974)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4735    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (975)
1157

>  <Formula> (975)
C14H12O3S

>  <MolWeight> (975)
260.30828

>  <Cat> (975)
S1761

>  <Name> (975)
Suprofen

>  <Synonyms> (975)
TN-762

>  <Target> (975)
COX

>  <Form> (975)
free base

>  <CAS> (975)
40828-46-4

>  <URL> (975)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (976)
1160

>  <Formula> (976)
C9H9Cl2N5S

>  <MolWeight> (976)
290.17226

>  <Cat> (976)
S1437

>  <Name> (976)
Tizanidine HCl

>  <Synonyms> (976)
DS 103-282

>  <Target> (976)
Adrenergic Receptor

>  <Form> (976)
Hydrochloride

>  <CAS> (976)
64461-82-1

>  <URL> (976)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (977)
1162

>  <Formula> (977)
C23H23N7O5

>  <MolWeight> (977)
477.47262

>  <Cat> (977)
S1497

>  <Name> (977)
Pralatrexate (NSC 754230)

>  <Synonyms> (977)
NSC 754230

>  <Target> (977)
Apoptosis related,DHFR

>  <Form> (977)
free base

>  <CAS> (977)
146464-95-1

>  <URL> (977)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/04092413262D

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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  2  1  0  0  0  0
 19 22  2  0  0  0  0
  1  6  1  6  0  0  0
 21 23  1  6  0  0  0
  7 24  1  6  0  0  0
 18 25  2  0  0  0  0
  2  3  1  1  0  0  0
M  END
>  <Mol_ID> (978)
1163

>  <Formula> (978)
C20H34O5

>  <MolWeight> (978)
354.48096

>  <Cat> (978)
S1508

>  <Name> (978)
Alprostadil

>  <Synonyms> (978)
Prostaglandin-E1, PGE1, Edex, Muse, Liprostin

>  <Target> (978)
PGES

>  <Form> (978)
free base

>  <CAS> (978)
745-65-3

>  <URL> (978)
http://selleckchem.com/products/Alprostadil(Caverject).html

$$$$

csChFnd80/04092413262D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (979)
1164

>  <Formula> (979)
C18H25N3O2

>  <MolWeight> (979)
315.41

>  <Cat> (979)
S1540

>  <Name> (979)
Saxagliptin (BMS-477118)

>  <Synonyms> (979)
Onglyza,BMS-477118

>  <Target> (979)
DPP

>  <Form> (979)
Free Base

>  <CAS> (979)
361442-04-8

>  <URL> (979)
http://selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (980)
1165

>  <Formula> (980)
C19H29ClN2O4

>  <MolWeight> (980)
384.89756

>  <Cat> (980)
S1880

>  <Name> (980)
Roxatidine Acetate HCl

>  <Synonyms> (980)
HOE 760

>  <Target> (980)
Histamine Receptor

>  <Form> (980)
Hydrochloride

>  <CAS> (980)
93793-83-0

>  <URL> (980)
http://selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (981)
1168

>  <Formula> (981)
C17H20N2O2

>  <MolWeight> (981)
284.3529

>  <Cat> (981)
S1913

>  <Name> (981)
Tropicamide

>  <Synonyms> (981)
Ro 1-7683

>  <Target> (981)
AChR

>  <Form> (981)
free base

>  <CAS> (981)
1508-75-4

>  <URL> (981)
http://selleckchem.com/products/tropicamide.html

$$$$
Pranoprofen.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1170

>  <Formula> (982)
C15H13NO3

>  <MolWeight> (982)
255.26862

>  <Cat> (982)
S1960

>  <Name> (982)
Pranoprofen

>  <Synonyms> (982)
Pyranoprofen,Pranopulin

>  <Target> (982)
COX,PGES

>  <Form> (982)
free base

>  <CAS> (982)
52549-17-4

>  <URL> (982)
http://selleckchem.com/products/pranoprofen.html

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1174

>  <Formula> (983)
C26H28Cl2F2N2

>  <MolWeight> (983)
477.4167264

>  <Cat> (983)
S2030

>  <Name> (983)
Flunarizine 2HCl

>  <Synonyms> (983)
KW-3149, R14950

>  <Target> (983)
Calcium Channel

>  <Form> (983)
2HCl

>  <CAS> (983)
30484-77-6

>  <URL> (983)
http://selleckchem.com/products/flunarizine-dihydrochloride.html

$$$$
Rebamipide.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (984)
1176

>  <Formula> (984)
C19H15ClN2O4

>  <MolWeight> (984)
370.7864

>  <Cat> (984)
S2032

>  <Name> (984)
Rebamipide

>  <Synonyms> (984)
OPC-12759,Proamipide

>  <Target> (984)
CCK receptor

>  <Form> (984)
free base

>  <CAS> (984)
90098-04-7

>  <URL> (984)
http://selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (985)
1178

>  <Formula> (985)
C24H36O5

>  <MolWeight> (985)
404.53964

>  <Cat> (985)
S2061

>  <Name> (985)
Lovastatin (MK-803)

>  <Synonyms> (985)
Mevinolin,Mevacor

>  <Target> (985)
Autophagy,HMG-CoA Reductase

>  <Form> (985)
free base

>  <CAS> (985)
75330-75-5

>  <URL> (985)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (986)
1179

>  <Formula> (986)
C5H9NO3S

>  <MolWeight> (986)
163.19486

>  <Cat> (986)
S2062

>  <Name> (986)
Tiopronin

>  <Synonyms> (986)
N/A

>  <Target> (986)
ROS

>  <Form> (986)
free base

>  <CAS> (986)
1953-02-2

>  <URL> (986)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1180

>  <Formula> (987)
C20H24FN3O4

>  <MolWeight> (987)
389.4206632

>  <Cat> (987)
S2064

>  <Name> (987)
Balofloxacin

>  <Synonyms> (987)
Q-35,Q-roxin

>  <Target> (987)
Topoisomerase

>  <Form> (987)
free base

>  <CAS> (987)
127294-70-6

>  <URL> (987)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1181

>  <Formula> (988)
C22H29N3O4S

>  <MolWeight> (988)
431.54836

>  <Cat> (988)
S2065

>  <Name> (988)
Lafutidine

>  <Synonyms> (988)
FRG-8813

>  <Target> (988)
Histamine Receptor

>  <Form> (988)
free base

>  <CAS> (988)
118288-08-7

>  <URL> (988)
http://selleckchem.com/products/lafutidine.html

$$$$
Moxonidine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  2 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (989)
1182

>  <Formula> (989)
C9H12ClN5O

>  <MolWeight> (989)
241.67748

>  <Cat> (989)
S2066

>  <Name> (989)
Moxonidine

>  <Synonyms> (989)
BDF5895

>  <Target> (989)
Imidazoline Receptor

>  <Form> (989)
free base

>  <CAS> (989)
75438-57-2

>  <URL> (989)
http://selleckchem.com/products/moxonidine.html

$$$$
Argatroban.cdx
csChFnd80/04092413262D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
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  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (990)
1183

>  <Formula> (990)
C23H36N6O5S

>  <MolWeight> (990)
508.63414

>  <Cat> (990)
S2069

>  <Name> (990)
Argatroban (MCI-9038)

>  <Synonyms> (990)
MCI-9038

>  <Target> (990)
Thrombin

>  <Form> (990)
free base

>  <CAS> (990)
74863-84-6

>  <URL> (990)
http://selleckchem.com/products/argatroban.html

$$$$
Mecarbinate.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (991)
1184

>  <Formula> (991)
C13H15NO3

>  <MolWeight> (991)
233.2631

>  <Cat> (991)
S2074

>  <Name> (991)
Mecarbinate

>  <Synonyms> (991)
Dimecarbin

>  <Target> (991)
HCV Protease

>  <Form> (991)
free base

>  <CAS> (991)
15574-49-9

>  <URL> (991)
http://selleckchem.com/products/mecarbinate.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/04092413262D

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    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (992)
1185

>  <Formula> (992)
C18H20ClN3O3S

>  <MolWeight> (992)
393.8877

>  <Cat> (992)
S2075

>  <Name> (992)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (992)
BRL-49653 HCl

>  <Target> (992)
PPAR

>  <Form> (992)
HCl

>  <CAS> (992)
302543-62-0

>  <URL> (992)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04092413262D

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   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (993)
1186

>  <Formula> (993)
C66H68CaF2N4O10

>  <MolWeight> (993)
1155.3417264

>  <Cat> (993)
S2077

>  <Name> (993)
Atorvastatin Calcium

>  <Synonyms> (993)
N/A

>  <Target> (993)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (993)
Calcium

>  <CAS> (993)
134523-03-8

>  <URL> (993)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (994)
1187

>  <Formula> (994)
C8H15N7O2S3

>  <MolWeight> (994)
337.4454

>  <Cat> (994)
S2078

>  <Name> (994)
Famotidine

>  <Synonyms> (994)
MK208

>  <Target> (994)
Histamine Receptor

>  <Form> (994)
free base

>  <CAS> (994)
76824-35-6

>  <URL> (994)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/04092413262D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    8.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0748    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    7.4317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (995)
1188

>  <Formula> (995)
C27H35ClN2O7

>  <MolWeight> (995)
535.029

>  <Cat> (995)
S2079

>  <Name> (995)
Moexipril HCl

>  <Synonyms> (995)
RS-10085

>  <Target> (995)
ACE,COVID-19,RAAS

>  <Form> (995)
Hydrochloride

>  <CAS> (995)
82586-52-5

>  <URL> (995)
http://selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Cleviprex.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (996)
1189

>  <Formula> (996)
C21H23Cl2NO6

>  <MolWeight> (996)
456.31642

>  <Cat> (996)
S2080

>  <Name> (996)
Clevidipine Butyrate

>  <Synonyms> (996)
Cleviprex

>  <Target> (996)
Calcium Channel

>  <Form> (996)
free base

>  <CAS> (996)
167221-71-8

>  <URL> (996)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (997)
1190

>  <Formula> (997)
C20H26ClNO2

>  <MolWeight> (997)
347.87894

>  <Cat> (997)
S2082

>  <Name> (997)
Adiphenine HCl

>  <Synonyms> (997)
NSC 129224

>  <Target> (997)
AChR

>  <Form> (997)
HCl

>  <CAS> (997)
50-42-0

>  <URL> (997)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/04092413262D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (998)
1191

>  <Formula> (998)
C18H28N2O8

>  <MolWeight> (998)
400.42352

>  <Cat> (998)
S2087

>  <Name> (998)
Rivastigmine Tartrate

>  <Synonyms> (998)
ENA 713

>  <Target> (998)
AChR

>  <Form> (998)
Tartrate

>  <CAS> (998)
129101-54-8

>  <URL> (998)
http://selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (999)
1192

>  <Formula> (999)
C13H17ClN2

>  <MolWeight> (999)
236.74048

>  <Cat> (999)
S2090

>  <Name> (999)
Dexmedetomidine HCl

>  <Synonyms> (999)
(+)-Medetomidine Hydrochloride

>  <Target> (999)
Adrenergic Receptor

>  <Form> (999)
HCl

>  <CAS> (999)
145108-58-3

>  <URL> (999)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Ambrisentan.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1193

>  <Formula> (1,000)
C22H22N2O4

>  <MolWeight> (1,000)
378.42108

>  <Cat> (1,000)
S2097

>  <Name> (1,000)
Ambrisentan

>  <Synonyms> (1,000)
LU-208075, BSF-208075

>  <Target> (1,000)
Endothelin Receptor

>  <Form> (1,000)
free base

>  <CAS> (1,000)
177036-94-1

>  <URL> (1,000)
http://selleckchem.com/products/ambrisentan.html

$$$$
Bexarotene.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1194

>  <Formula> (1,001)
C24H28O2

>  <MolWeight> (1,001)
348.47792

>  <Cat> (1,001)
S2098

>  <Name> (1,001)
Bexarotene (LGD1069)

>  <Synonyms> (1,001)
Targretin

>  <Target> (1,001)
Retinoid Receptor

>  <Form> (1,001)
free base

>  <CAS> (1,001)
153559-49-0

>  <URL> (1,001)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 16  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,002)
1195

>  <Formula> (1,002)
C23H29ClN2O5S2

>  <MolWeight> (1,002)
513.06976

>  <Cat> (1,002)
S2099

>  <Name> (1,002)
Temocapril HCl

>  <Synonyms> (1,002)
CS-622 HCl

>  <Target> (1,002)
ACE,RAAS

>  <Form> (1,002)
Hydrochloride

>  <CAS> (1,002)
110221-44-8

>  <URL> (1,002)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04092413262D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,003)
1196

>  <Formula> (1,003)
C17H27N3O7S

>  <MolWeight> (1,003)
417.47718

>  <Cat> (1,003)
S2101

>  <Name> (1,003)
Gabexate Mesylate

>  <Synonyms> (1,003)
FOY

>  <Target> (1,003)
Serine Protease

>  <Form> (1,003)
Mesylate

>  <CAS> (1,003)
56974-61-9

>  <URL> (1,003)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
1197

>  <Formula> (1,004)
C13H17NO3S

>  <MolWeight> (1,004)
267.34398

>  <Cat> (1,004)
S2102

>  <Name> (1,004)
Rasagiline Mesylate

>  <Synonyms> (1,004)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (1,004)
MAO

>  <Form> (1,004)
Mesylate

>  <CAS> (1,004)
161735-79-1

>  <URL> (1,004)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/04092413262D

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    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1198

>  <Formula> (1,005)
C21H28F3N3O7

>  <MolWeight> (1,005)
491.4581296

>  <Cat> (1,005)
S2108

>  <Name> (1,005)
Flunixin Meglumin

>  <Synonyms> (1,005)
Banamine

>  <Target> (1,005)
COX

>  <Form> (1,005)
Meglumin

>  <CAS> (1,005)
42461-84-7

>  <URL> (1,005)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04092413262D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
1199

>  <Formula> (1,006)
C31H45ClN2O5S

>  <MolWeight> (1,006)
593.2174

>  <Cat> (1,006)
S2114

>  <Name> (1,006)
Dronedarone HCl

>  <Synonyms> (1,006)
SR33589

>  <Target> (1,006)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (1,006)
HCl

>  <CAS> (1,006)
141625-93-6

>  <URL> (1,006)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,007)
1200

>  <Formula> (1,007)
C32H27ClN4O2

>  <MolWeight> (1,007)
535.03538

>  <Cat> (1,007)
S2116

>  <Name> (1,007)
Conivaptan HCl

>  <Synonyms> (1,007)
YM 087

>  <Target> (1,007)
Vasopressin Receptor

>  <Form> (1,007)
HCl

>  <CAS> (1,007)
168626-94-6

>  <URL> (1,007)
http://selleckchem.com/products/conivaptan-hcl-vaprisol.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,008)
1201

>  <Formula> (1,008)
C44H76N4O10S2

>  <MolWeight> (1,008)
885.22504

>  <Cat> (1,008)
S2118

>  <Name> (1,008)
Ibutilide Fumarate

>  <Synonyms> (1,008)
U-70226E,Corvert Fumarate

>  <Target> (1,008)
Sodium Channel

>  <Form> (1,008)
Fumarate

>  <CAS> (1,008)
122647-32-9

>  <URL> (1,008)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,009)
1202

>  <Formula> (1,009)
C31H48O2S2

>  <MolWeight> (1,009)
516.84162

>  <Cat> (1,009)
S2119

>  <Name> (1,009)
Probucol

>  <Synonyms> (1,009)
DH-581

>  <Target> (1,009)
LDL

>  <Form> (1,009)
free base

>  <CAS> (1,009)
23288-49-5

>  <URL> (1,009)
http://selleckchem.com/products/probucol.html

$$$$
Levosimendan.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,010)
1204

>  <Formula> (1,010)
C14H12N6O

>  <MolWeight> (1,010)
280.28468

>  <Cat> (1,010)
S2446

>  <Name> (1,010)
Levosimendan

>  <Synonyms> (1,010)
OR1259,OR1855,Simsndan

>  <Target> (1,010)
Calcium Channel

>  <Form> (1,010)
free base

>  <CAS> (1,010)
141505-33-1

>  <URL> (1,010)
http://selleckchem.com/products/levosimendan.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/04092413262D

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    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
1205

>  <Formula> (1,011)
C24H30F2O6

>  <MolWeight> (1,011)
452.4882064

>  <Cat> (1,011)
S2470

>  <Name> (1,011)
Fluocinolone Acetonide

>  <Synonyms> (1,011)
Flucort-N

>  <Target> (1,011)
Glucocorticoid Receptor

>  <Form> (1,011)
free base

>  <CAS> (1,011)
67-73-2

>  <URL> (1,011)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
1206

>  <Formula> (1,012)
C18H23Cl2NO

>  <MolWeight> (1,012)
340.28732

>  <Cat> (1,012)
S2499

>  <Name> (1,012)
Phenoxybenzamine HCl

>  <Synonyms> (1,012)
NSC 37448, NCI-c01661

>  <Target> (1,012)
Adrenergic Receptor

>  <Form> (1,012)
HCl

>  <CAS> (1,012)
63-92-3

>  <URL> (1,012)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Propafenone.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1207

>  <Formula> (1,013)
C21H27NO3

>  <MolWeight> (1,013)
341.44398

>  <Cat> (1,013)
S2500

>  <Name> (1,013)
Propafenone HCl

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Sodium Channel

>  <Form> (1,013)
Hydrochloride

>  <CAS> (1,013)
34183-22-7

>  <URL> (1,013)
http://selleckchem.com/products/Propafenone(Rytmonorm).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    4.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4929    3.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,014)
1211

>  <Formula> (1,014)
C16H25ClN2

>  <MolWeight> (1,014)
280.8361

>  <Cat> (1,014)
S2576

>  <Name> (1,014)
Xylometazoline HCl

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Adrenergic Receptor

>  <Form> (1,014)
HCl

>  <CAS> (1,014)
1218-35-5

>  <URL> (1,014)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0748    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    5.6073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.8540    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 14 20  1  0  0  0  0
  6 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1212

>  <Formula> (1,015)
C19H19N3O6

>  <MolWeight> (1,015)
385.37066

>  <Cat> (1,015)
S2721

>  <Name> (1,015)
Nilvadipine

>  <Synonyms> (1,015)
ARC029, FR34235,FK235

>  <Target> (1,015)
Calcium Channel

>  <Form> (1,015)
free base

>  <CAS> (1,015)
75530-68-6

>  <URL> (1,015)
http://selleckchem.com/products/nilvadipine-arc029.html

$$$$
Clevudine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,016)
1214

>  <Formula> (1,016)
C10H13FN2O5

>  <MolWeight> (1,016)
260.2190232

>  <Cat> (1,016)
S3001

>  <Name> (1,016)
Clevudine

>  <Synonyms> (1,016)
Levovir,L-FMAU

>  <Target> (1,016)
DNA/RNA Synthesis

>  <Form> (1,016)
free base

>  <CAS> (1,016)
163252-36-6

>  <URL> (1,016)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,017)
1215

>  <Formula> (1,017)
C17H14O3S

>  <MolWeight> (1,017)
298.35626

>  <Cat> (1,017)
S3008

>  <Name> (1,017)
Zaltoprofen

>  <Synonyms> (1,017)
CN100,Soleton

>  <Target> (1,017)
COX

>  <Form> (1,017)
free base

>  <CAS> (1,017)
74711-43-6

>  <URL> (1,017)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,018)
1216

>  <Formula> (1,018)
C21H23N7O2S

>  <MolWeight> (1,018)
437.51802

>  <Cat> (1,018)
S3012

>  <Name> (1,018)
Pazopanib

>  <Synonyms> (1,018)
GW786034

>  <Target> (1,018)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
444731-52-6

>  <URL> (1,018)
http://selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,019)
1218

>  <Formula> (1,019)
C9H8O4

>  <MolWeight> (1,019)
180.15742

>  <Cat> (1,019)
S3017

>  <Name> (1,019)
Aspirin (NSC 27223)

>  <Synonyms> (1,019)
Acetylsalicylic acid, ASA

>  <Target> (1,019)
Autophagy,COX,Mitophagy

>  <Form> (1,019)
free base

>  <CAS> (1,019)
50-78-2

>  <URL> (1,019)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,020)
1219

>  <Formula> (1,020)
C13H9F3N2O2

>  <MolWeight> (1,020)
282.2179696

>  <Cat> (1,020)
S3018

>  <Name> (1,020)
Niflumic acid

>  <Synonyms> (1,020)
Nifluril

>  <Target> (1,020)
COX,GABA Receptor

>  <Form> (1,020)
free base

>  <CAS> (1,020)
4394-00-7

>  <URL> (1,020)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04092413262D

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    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,021)
1220

>  <Formula> (1,021)
C25H35N3O6S

>  <MolWeight> (1,021)
505.6269

>  <Cat> (1,021)
S1639

>  <Name> (1,021)
Amprenavir (VX-478)

>  <Synonyms> (1,021)
141W94, VX-478, KVX-478

>  <Target> (1,021)
HIV Protease

>  <Form> (1,021)
free base

>  <CAS> (1,021)
161814-49-9

>  <URL> (1,021)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04092413262D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
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 35 36  2  0  0  0  0
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 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
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 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
1221

>  <Formula> (1,022)
C29H43N3O8S

>  <MolWeight> (1,022)
593.73202

>  <Cat> (1,022)
S1620

>  <Name> (1,022)
Darunavir Ethanolate

>  <Synonyms> (1,022)
TMC-114, UIC 94017

>  <Target> (1,022)
COVID-19,HIV Protease

>  <Form> (1,022)
Ethanolate

>  <CAS> (1,022)
635728-49-3

>  <URL> (1,022)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
1222

>  <Formula> (1,023)
C16H27ClN2O3

>  <MolWeight> (1,023)
330.85018

>  <Cat> (1,023)
S1828

>  <Name> (1,023)
Proparacaine HCl

>  <Synonyms> (1,023)
Proxymetacaine Hydrochloride

>  <Target> (1,023)
Sodium Channel

>  <Form> (1,023)
Hydrochloride

>  <CAS> (1,023)
5875-06-9

>  <URL> (1,023)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
LY 2484595.cdx
csChFnd80/04092413262D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,024)
1224

>  <Formula> (1,024)
C31H36F6N6O2

>  <MolWeight> (1,024)
638.6469592

>  <Cat> (1,024)
S2925

>  <Name> (1,024)
Evacetrapib (LY2484595)

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
CETP

>  <Form> (1,024)
free base

>  <CAS> (1,024)
1186486-62-3

>  <URL> (1,024)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
BAY 11-7082.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,025)
1225

>  <Formula> (1,025)
C10H9NO2S

>  <MolWeight> (1,025)
207.24896

>  <Cat> (1,025)
S2913

>  <Name> (1,025)
BAY 11-7082

>  <Synonyms> (1,025)
BAY 11-7821

>  <Target> (1,025)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (1,025)
free base

>  <CAS> (1,025)
19542-67-7

>  <URL> (1,025)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,026)
1226

>  <Formula> (1,026)
C15H9Cl2NO2

>  <MolWeight> (1,026)
306.14346

>  <Cat> (1,026)
S2927

>  <Name> (1,026)
Apoptosis Activator 2

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Caspase

>  <Form> (1,026)
free base

>  <CAS> (1,026)
79183-19-0

>  <URL> (1,026)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,027)
1227

>  <Formula> (1,027)
C18H13F3N4O2

>  <MolWeight> (1,027)
374.3166296

>  <Cat> (1,027)
S2899

>  <Name> (1,027)
GNF-2

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Bcr-Abl

>  <Form> (1,027)
free base

>  <CAS> (1,027)
778270-11-4

>  <URL> (1,027)
http://selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,028)
1228

>  <Formula> (1,028)
C16H19BrN2OS

>  <MolWeight> (1,028)
367.30386

>  <Cat> (1,028)
S2929

>  <Name> (1,028)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (1,028)
Pifithrin-¦Á hydrobromide

>  <Target> (1,028)
AhR,Autophagy,p53

>  <Form> (1,028)
HBr

>  <CAS> (1,028)
63208-82-2

>  <URL> (1,028)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
N6-methyladenosine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,029)
1229

>  <Formula> (1,029)
C11H15N5O4

>  <MolWeight> (1,029)
281.2679

>  <Cat> (1,029)
S3190

>  <Name> (1,029)
N6-methyladenosine (m6A)

>  <Synonyms> (1,029)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (1,029)
DNA/RNA Synthesis

>  <Form> (1,029)
free base

>  <CAS> (1,029)
1867-73-8

>  <URL> (1,029)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/04092413262D

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    4.0252    7.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5946    5.7443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9869    5.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6605    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    6.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    8.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6675    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8219    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    4.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9205    4.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442    1.2031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,030)
1230

>  <Formula> (1,030)
C23H30ClN7O6

>  <MolWeight> (1,030)
535.9806

>  <Cat> (1,030)
S2153

>  <Name> (1,030)
CGS 21680 HCl

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Adenosine Receptor

>  <Form> (1,030)
Hydrochloride

>  <CAS> (1,030)
124431-80-7

>  <URL> (1,030)
http://selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    3.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5196    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    7.3138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  3  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (1,031)
1231

>  <Formula> (1,031)
C20H24ClN5O2

>  <MolWeight> (1,031)
401.88986

>  <Cat> (1,031)
S2847

>  <Name> (1,031)
Cathepsin Inhibitor 1

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Cathepsin B,Cysteine Protease

>  <Form> (1,031)
free base

>  <CAS> (1,031)
225120-65-0

>  <URL> (1,031)
http://selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$

csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.1497    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    7.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    5.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885    8.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8408    8.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307    9.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684   10.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161   11.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019    7.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    6.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0833    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4356    5.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5089    6.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    3.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    1.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6224    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    1.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    3.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6168    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0299    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2318    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1232

>  <Formula> (1,032)
C22H23ClKN6O

>  <MolWeight> (1,032)
462.00892

>  <Cat> (1,032)
S1359

>  <Name> (1,032)
Losartan Potassium (DuP 753)

>  <Synonyms> (1,032)
MK 954,DuP 753

>  <Target> (1,032)
Angiotensin Receptor

>  <Form> (1,032)
Potassium salt

>  <CAS> (1,032)
124750-99-8

>  <URL> (1,032)
http://selleckchem.com/products/losartan-potassium.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1235

>  <Formula> (1,033)
C13H13ClN2O2

>  <MolWeight> (1,033)
264.70752

>  <Cat> (1,033)
S2067

>  <Name> (1,033)
Ozagrel HCl

>  <Synonyms> (1,033)
OKY-046 HCl

>  <Target> (1,033)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (1,033)
HCl

>  <CAS> (1,033)
78712-43-3

>  <URL> (1,033)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.9625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1236

>  <Formula> (1,034)
C8H14BrNO2

>  <MolWeight> (1,034)
236.10626

>  <Cat> (1,034)
S2614

>  <Name> (1,034)
Arecoline HBr

>  <Synonyms> (1,034)
NSC-31750

>  <Target> (1,034)
AChR

>  <Form> (1,034)
HBr

>  <CAS> (1,034)
300-08-3

>  <URL> (1,034)
https://www.selleckchem.com/products/arecoline-hbr.html

$$$$
OSI-906.cdx
csChFnd80/04092413262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,035)
1237

>  <Formula> (1,035)
C26H23N5O

>  <MolWeight> (1,035)
421.49372

>  <Cat> (1,035)
S1091

>  <Name> (1,035)
Linsitinib (OSI-906)

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
IGF-1R

>  <Form> (1,035)
free base

>  <CAS> (1,035)
867160-71-2

>  <URL> (1,035)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,036)
1238

>  <Formula> (1,036)
C9H14N4O5

>  <MolWeight> (1,036)
258.23126

>  <Cat> (1,036)
S1802

>  <Name> (1,036)
AICAR (Acadesine)

>  <Synonyms> (1,036)
NSC105823, AICA Riboside

>  <Target> (1,036)
AMPK,Mitophagy

>  <Form> (1,036)
free base

>  <CAS> (1,036)
2627-69-2

>  <URL> (1,036)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,037)
1239

>  <Formula> (1,037)
C40H53N7O5S2

>  <MolWeight> (1,037)
776.02272

>  <Cat> (1,037)
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>  <Name> (1,037)
Cobicistat (GS-9350)

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
P450 (e.g. CYP17)

>  <Form> (1,037)
free base

>  <CAS> (1,037)
1004316-88-4

>  <URL> (1,037)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Pergolide mesylate salt.cdx
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1240

>  <Formula> (1,038)
C20H30N2O3S2

>  <MolWeight> (1,038)
410.5938

>  <Cat> (1,038)
S4000

>  <Name> (1,038)
Pergolide Mesylate

>  <Synonyms> (1,038)
LY127809

>  <Target> (1,038)
Dopamine Receptor

>  <Form> (1,038)
Mesylate

>  <CAS> (1,038)
66104-23-2

>  <URL> (1,038)
http://selleckchem.com/products/Pergolide-mesylate.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/04092413262D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1241

>  <Formula> (1,039)
C32H30FN3O10

>  <MolWeight> (1,039)
635.5931032

>  <Cat> (1,039)
S4001

>  <Name> (1,039)
Cabozantinib malate

>  <Synonyms> (1,039)
XL184

>  <Target> (1,039)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (1,039)
Malate

>  <CAS> (1,039)
1140909-48-3

>  <URL> (1,039)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,040)
1242

>  <Formula> (1,040)
C19H21F3N6

>  <MolWeight> (1,040)
390.4054496

>  <Cat> (1,040)
S2163

>  <Name> (1,040)
PF-4708671

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
Autophagy,S6 Kinase

>  <Form> (1,040)
free base

>  <CAS> (1,040)
1255517-76-0

>  <URL> (1,040)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/04092413262D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.0251    5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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 11  1  1  0  0  0  0
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 13  5  2  0  0  0  0
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 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
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 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
 21 17  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1243

>  <Formula> (1,041)
C26H32N8

>  <MolWeight> (1,041)
456.58588

>  <Cat> (1,041)
S2921

>  <Name> (1,041)
PF-4981517

>  <Synonyms> (1,041)
CYP3cide, PF-04981517

>  <Target> (1,041)
P450 (e.g. CYP17)

>  <Form> (1,041)
free base

>  <CAS> (1,041)
1390637-82-7

>  <URL> (1,041)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/04092413262D

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    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,042)
1244

>  <Formula> (1,042)
C15H24N4O4

>  <MolWeight> (1,042)
324.37546

>  <Cat> (1,042)
S2224

>  <Name> (1,042)
UK 383367

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Procollagen C Proteinase

>  <Form> (1,042)
free base

>  <CAS> (1,042)
348622-88-8

>  <URL> (1,042)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-05208749.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,043)
1245

>  <Formula> (1,043)
C30H35ClN2O3

>  <MolWeight> (1,043)
507.0635

>  <Cat> (1,043)
S2128

>  <Name> (1,043)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (1,043)
TSE-424

>  <Target> (1,043)
Estrogen/progestogen Receptor

>  <Form> (1,043)
Hydrochloride

>  <CAS> (1,043)
198480-56-7

>  <URL> (1,043)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
PF-06405761.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,044)
1246

>  <Formula> (1,044)
C16H17N3O4S

>  <MolWeight> (1,044)
347.38888

>  <Cat> (1,044)
S1216

>  <Name> (1,044)
PFI-1 (PF-6405761)

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Epigenetic Reader Domain

>  <Form> (1,044)
free base

>  <CAS> (1,044)
1403764-72-6

>  <URL> (1,044)
http://selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,045)
1247

>  <Formula> (1,045)
C16H12F3N3S

>  <MolWeight> (1,045)
335.3467896

>  <Cat> (1,045)
S1066

>  <Name> (1,045)
SL-327

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
MEK

>  <Form> (1,045)
free base

>  <CAS> (1,045)
305350-87-2

>  <URL> (1,045)
http://selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,046)
1248

>  <Formula> (1,046)
C18H29ClN2O4

>  <MolWeight> (1,046)
372.88686

>  <Cat> (1,046)
S4010

>  <Name> (1,046)
Acebutolol HCl

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Adrenergic Receptor

>  <Form> (1,046)
Hydrochloride

>  <CAS> (1,046)
34381-68-5

>  <URL> (1,046)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/04092413262D

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>  <Formula> (1,047)
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>  <MolWeight> (1,047)
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S4011

>  <Name> (1,047)
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CP 65703

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COX

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free base

>  <CAS> (1,047)
99464-64-9

>  <URL> (1,047)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/04092413262D

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1250

>  <Formula> (1,048)
C24H40O3

>  <MolWeight> (1,048)
376.5726

>  <Cat> (1,048)
S4003

>  <Name> (1,048)
Lithocholic acid

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
FXR

>  <Form> (1,048)
free base

>  <CAS> (1,048)
434-13-9

>  <URL> (1,048)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/04092413262D

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1251

>  <Formula> (1,049)
C21H24N4O2S

>  <MolWeight> (1,049)
396.50586

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S4009

>  <Name> (1,049)
Mirabegron

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YM 178

>  <Target> (1,049)
Adrenergic Receptor

>  <Form> (1,049)
free base

>  <CAS> (1,049)
223673-61-8

>  <URL> (1,049)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/04092413262D

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1252

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C4H8N2S

>  <MolWeight> (1,050)
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S4017

>  <Name> (1,050)
Allylthiourea

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
ROS

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free base

>  <CAS> (1,050)
109-57-9

>  <URL> (1,050)
http://selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,051)
1253

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C17H23NO3

>  <MolWeight> (1,051)
289.36942

>  <Cat> (1,051)
S4014

>  <Name> (1,051)
Hyoscyamine

>  <Synonyms> (1,051)
Daturine

>  <Target> (1,051)
AChR

>  <Form> (1,051)
free base

>  <CAS> (1,051)
101-31-5

>  <URL> (1,051)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/04092413262D

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   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224   11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3572   11.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1898   12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    9.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6357    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
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 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,052)
1254

>  <Formula> (1,052)
C23H26ClN7O3

>  <MolWeight> (1,052)
483.95064

>  <Cat> (1,052)
S4019

>  <Name> (1,052)
Avanafil

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
PDE

>  <Form> (1,052)
free base

>  <CAS> (1,052)
330784-47-9

>  <URL> (1,052)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1255

>  <Formula> (1,053)
C13H19NO4S

>  <MolWeight> (1,053)
285.35926

>  <Cat> (1,053)
S4022

>  <Name> (1,053)
Probenecid

>  <Synonyms> (1,053)
Benemid

>  <Target> (1,053)
Taste Receptor,TRP Channel

>  <Form> (1,053)
free base

>  <CAS> (1,053)
57-66-9

>  <URL> (1,053)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1256

>  <Formula> (1,054)
C13H21ClN2O2

>  <MolWeight> (1,054)
272.77104

>  <Cat> (1,054)
S4023

>  <Name> (1,054)
Procaine HCl

>  <Synonyms> (1,054)
Novocaine HCl

>  <Target> (1,054)
AChR,NMDAR,Sodium Channel

>  <Form> (1,054)
HCl

>  <CAS> (1,054)
51-05-8

>  <URL> (1,054)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/04092413262D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,055)
1257

>  <Formula> (1,055)
C42H38O20

>  <MolWeight> (1,055)
862.73912

>  <Cat> (1,055)
S4033

>  <Name> (1,055)
Sennoside A

>  <Synonyms> (1,055)
NSC 112929

>  <Target> (1,055)
MAO

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
81-27-6

>  <URL> (1,055)
http://selleckchem.com/products/sennoside-a.html

$$$$
sennoside B.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,056)
1258

>  <Formula> (1,056)
C42H38O20

>  <MolWeight> (1,056)
862.73912

>  <Cat> (1,056)
S4018

>  <Name> (1,056)
Sennoside B

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
PDGFR

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
128-57-4

>  <URL> (1,056)
http://selleckchem.com/products/sennoside-b.html

$$$$
Tolcapone.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,057)
1260

>  <Formula> (1,057)
C14H11NO5

>  <MolWeight> (1,057)
273.24084

>  <Cat> (1,057)
S4021

>  <Name> (1,057)
Tolcapone

>  <Synonyms> (1,057)
Ro 40-7592

>  <Target> (1,057)
COMT,Histone Methyltransferase,Transferase

>  <Form> (1,057)
free base

>  <CAS> (1,057)
134308-13-7

>  <URL> (1,057)
http://selleckchem.com/products/tolcapone.html

$$$$
JNK-IN-8.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,058)
1261

>  <Formula> (1,058)
C29H29N7O2

>  <MolWeight> (1,058)
507.58626

>  <Cat> (1,058)
S4901

>  <Name> (1,058)
JNK-IN-8

>  <Synonyms> (1,058)
JNK Inhibitor XVI

>  <Target> (1,058)
JNK

>  <Form> (1,058)
free base

>  <CAS> (1,058)
1410880-22-6

>  <URL> (1,058)
http://selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/04092413262D

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Carbonic Anhydrase

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free base

>  <CAS> (1,059)
554-57-4

>  <URL> (1,059)
http://selleckchem.com/products/methazolamide.html

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NF-¦ÊB,TNF-alpha

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free base

>  <CAS> (1,060)
545380-34-5

>  <URL> (1,060)
http://selleckchem.com/products/qnz-evp4593.html

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I¦ÊB/IKK

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free base

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354812-17-2

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http://selleckchem.com/products/sc-514.html

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NK012

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ADC Cytotoxin,Autophagy,Topoisomerase

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free base

>  <CAS> (1,062)
86639-52-3

>  <URL> (1,062)
http://selleckchem.com/products/sn-38.html

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Lipase

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free base

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1101854-58-3

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    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1267

>  <Formula> (1,064)
C15H16O2

>  <MolWeight> (1,064)
228.28634

>  <Cat> (1,064)
S4051

>  <Name> (1,064)
Nabumetone

>  <Synonyms> (1,064)
BRL-14777

>  <Target> (1,064)
COX

>  <Form> (1,064)
free base

>  <CAS> (1,064)
42924-53-8

>  <URL> (1,064)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4331    7.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    8.4048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6579    9.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    8.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    7.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    1.3906    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    5.0489    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  1  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  2  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1268

>  <Formula> (1,065)
C17H18Cl3N

>  <MolWeight> (1,065)
342.69052

>  <Cat> (1,065)
S4053

>  <Name> (1,065)
Sertraline HCl

>  <Synonyms> (1,065)
CP-51974-1 HCl

>  <Target> (1,065)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,065)
HCl

>  <CAS> (1,065)
79559-97-0

>  <URL> (1,065)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1272

>  <Formula> (1,066)
C17H27ClN2O

>  <MolWeight> (1,066)
310.86208

>  <Cat> (1,066)
S4058

>  <Name> (1,066)
Ropivacaine HCl

>  <Synonyms> (1,066)
LEA-103 HCl

>  <Target> (1,066)
Sodium Channel

>  <Form> (1,066)
HCl

>  <CAS> (1,066)
98717-15-8

>  <URL> (1,066)
http://selleckchem.com/products/ropivacaine-hcl.html

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1276

>  <Formula> (1,067)
C13H17ClN2

>  <MolWeight> (1,067)
236.74048

>  <Cat> (1,067)
S4043

>  <Name> (1,067)
Tetrahydrozoline HCl

>  <Synonyms> (1,067)
Tetryzoline HCl

>  <Target> (1,067)
Adrenergic Receptor

>  <Form> (1,067)
hydrochloride

>  <CAS> (1,067)
522-48-5

>  <URL> (1,067)
http://selleckchem.com/products/tetrahydrozoline-hcl.html

$$$$
Dibucaine HCL.cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1278

>  <Formula> (1,068)
C20H30ClN3O2

>  <MolWeight> (1,068)
379.9241

>  <Cat> (1,068)
S4038

>  <Name> (1,068)
Dibucaine HCl

>  <Synonyms> (1,068)
Cinchocaine HCl

>  <Target> (1,068)
Sodium Channel

>  <Form> (1,068)
hydrochloride

>  <CAS> (1,068)
61-12-1

>  <URL> (1,068)
http://selleckchem.com/products/dibucaine-cinchocaine-hcl.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (1,069)
1279

>  <Formula> (1,069)
C21H27NO4S

>  <MolWeight> (1,069)
389.50838

>  <Cat> (1,069)
S4034

>  <Name> (1,069)
Diphemanil Methylsulfate

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
AChR

>  <Form> (1,069)
Methylsulfate

>  <CAS> (1,069)
62-97-5

>  <URL> (1,069)
http://selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,070)
1280

>  <Formula> (1,070)
C24H33ClN2O3

>  <MolWeight> (1,070)
432.98342

>  <Cat> (1,070)
S4037

>  <Name> (1,070)
Doxapram HCl

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Potassium Channel

>  <Form> (1,070)
HCl

>  <CAS> (1,070)
7081-53-0

>  <URL> (1,070)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
1281

>  <Formula> (1,071)
C16H25NO2

>  <MolWeight> (1,071)
263.3752

>  <Cat> (1,071)
S4113

>  <Name> (1,071)
Desvenlafaxine

>  <Synonyms> (1,071)
WY 45233  Succinate

>  <Target> (1,071)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
93413-62-8

>  <URL> (1,071)
http://selleckchem.com/products/desvenlafaxine.html

$$$$

csChFnd80/04092413262D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.3312    9.9374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    7.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   11.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    9.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   10.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   12.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   10.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   13.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   11.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5312    9.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8594    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4345    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4967    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,072)
1282

>  <Formula> (1,072)
C20H33NO7

>  <MolWeight> (1,072)
399.47852

>  <Cat> (1,072)
S4112

>  <Name> (1,072)
Desvenlafaxine Succinate hydrate

>  <Synonyms> (1,072)
WY 45233  Succinate

>  <Target> (1,072)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (1,072)
Succinate hydrate

>  <CAS> (1,072)
386750-22-7

>  <URL> (1,072)
http://selleckchem.com/products/desvenlafaxine-succinate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
1284

>  <Formula> (1,073)
C25H28O3

>  <MolWeight> (1,073)
376.48802

>  <Cat> (1,073)
S4110

>  <Name> (1,073)
Estradiol Benzoate

>  <Synonyms> (1,073)
¦Â-Estradiol 3-benzoate

>  <Target> (1,073)
Estrogen/progestogen Receptor

>  <Form> (1,073)
free base

>  <CAS> (1,073)
50-50-0

>  <URL> (1,073)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
1285

>  <Formula> (1,074)
C7H6NNaO3

>  <MolWeight> (1,074)
175.11721

>  <Cat> (1,074)
S4073

>  <Name> (1,074)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
NF-¦ÊB

>  <Form> (1,074)
Sodium Salt

>  <CAS> (1,074)
6018-19-5

>  <URL> (1,074)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
1286

>  <Formula> (1,075)
C16H14N2O3S

>  <MolWeight> (1,075)
314.35896

>  <Cat> (1,075)
S4049

>  <Name> (1,075)
Valdecoxib

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
COX

>  <Form> (1,075)
free base

>  <CAS> (1,075)
181695-72-7

>  <URL> (1,075)
http://selleckchem.com/products/valdecoxib.html

$$$$
Decamethonium bromide.cdx
csChFnd80/04092413262D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1289

>  <Formula> (1,076)
C16H38Br2N2

>  <MolWeight> (1,076)
418.29432

>  <Cat> (1,076)
S4072

>  <Name> (1,076)
Decamethonium Bromide

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
AChR

>  <Form> (1,076)
Bromide

>  <CAS> (1,076)
541-22-0

>  <URL> (1,076)
http://selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1290

>  <Formula> (1,077)
C26H36O3

>  <MolWeight> (1,077)
396.56224

>  <Cat> (1,077)
S4046

>  <Name> (1,077)
Estradiol Cypionate

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Estrogen/progestogen Receptor

>  <Form> (1,077)
free base

>  <CAS> (1,077)
313-06-4

>  <URL> (1,077)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,078)
1291

>  <Formula> (1,078)
C17H17ClO6

>  <MolWeight> (1,078)
352.76628

>  <Cat> (1,078)
S4071

>  <Name> (1,078)
Griseofulvin

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
Microtubule Associated

>  <Form> (1,078)
free base

>  <CAS> (1,078)
126-07-8

>  <URL> (1,078)
http://selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1293

>  <Formula> (1,079)
C15H15NO2

>  <MolWeight> (1,079)
241.2851

>  <Cat> (1,079)
S4078

>  <Name> (1,079)
Mefenamic Acid

>  <Synonyms> (1,079)
CI 473, CN-35355

>  <Target> (1,079)
COX

>  <Form> (1,079)
free base

>  <CAS> (1,079)
61-68-7

>  <URL> (1,079)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Escitalopram oxalate.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
1297

>  <Formula> (1,080)
C22H23FN2O5

>  <MolWeight> (1,080)
414.4268232

>  <Cat> (1,080)
S4064

>  <Name> (1,080)
Escitalopram Oxalate

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,080)
Oxalate

>  <CAS> (1,080)
219861-08-2

>  <URL> (1,080)
http://selleckchem.com/products/escitalopram-oxalate.html

$$$$
Guanabenz acetate.cdx
csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1298

>  <Formula> (1,081)
C10H12Cl2N4O2

>  <MolWeight> (1,081)
291.13388

>  <Cat> (1,081)
S4065

>  <Name> (1,081)
Guanabenz Acetate

>  <Synonyms> (1,081)
WY-8678 Acetate

>  <Target> (1,081)
Adrenergic Receptor

>  <Form> (1,081)
Acetate

>  <CAS> (1,081)
23256-50-0

>  <URL> (1,081)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
Ticagrelor.cdx
csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1301

>  <Formula> (1,082)
C23H28F2N6O4S

>  <MolWeight> (1,082)
522.5680264

>  <Cat> (1,082)
S4079

>  <Name> (1,082)
Ticagrelor

>  <Synonyms> (1,082)
AZD 6140, AR-C 126532XX

>  <Target> (1,082)
P2 Receptor

>  <Form> (1,082)
free base

>  <CAS> (1,082)
274693-27-5

>  <URL> (1,082)
http://selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1302

>  <Formula> (1,083)
C12H11N7

>  <MolWeight> (1,083)
253.26264

>  <Cat> (1,083)
S4080

>  <Name> (1,083)
Triamterene

>  <Synonyms> (1,083)
SKF8542

>  <Target> (1,083)
Sodium Channel

>  <Form> (1,083)
free base

>  <CAS> (1,083)
396-01-0

>  <URL> (1,083)
http://selleckchem.com/products/triamterene.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1304

>  <Formula> (1,084)
C17H24BrNO3

>  <MolWeight> (1,084)
370.28136

>  <Cat> (1,084)
S4024

>  <Name> (1,084)
Homatropine Methylbromide

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
AChR

>  <Form> (1,084)
quaternary-N bromide salt

>  <CAS> (1,084)
80-49-9

>  <URL> (1,084)
http://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1305

>  <Formula> (1,085)
C16H22BrNO3

>  <MolWeight> (1,085)
356.25478

>  <Cat> (1,085)
S4025

>  <Name> (1,085)
Homatropine Bromide

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
AChR

>  <Form> (1,085)
quaternary-N bromide salt

>  <CAS> (1,085)
51-56-9

>  <URL> (1,085)
http://selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/04092413262D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1306

>  <Formula> (1,086)
C21H29Cl3N2O2

>  <MolWeight> (1,086)
447.82616

>  <Cat> (1,086)
S4026

>  <Name> (1,086)
Hydroxyzine 2HCl

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Histamine Receptor

>  <Form> (1,086)
dihydrochloride

>  <CAS> (1,086)
2192-20-3

>  <URL> (1,086)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Aclidinium bromide.cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3 10  1  0  0  0  0
 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  8  4  1  0  0  0  0
 13  4  2  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1307

>  <Formula> (1,087)
C26H30BrNO4S2

>  <MolWeight> (1,087)
564.5547

>  <Cat> (1,087)
S4031

>  <Name> (1,087)
Aclidinium Bromide

>  <Synonyms> (1,087)
LAS 34273, LAS-W 330

>  <Target> (1,087)
AChR

>  <Form> (1,087)
quaternary-N bromide salt

>  <CAS> (1,087)
320345-99-1

>  <URL> (1,087)
http://selleckchem.com/products/aclidinium-bromide.html

$$$$
Deoxyarbutin.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
1308

>  <Formula> (1,088)
C11H14O3

>  <MolWeight> (1,088)
194.22706

>  <Cat> (1,088)
S4132

>  <Name> (1,088)
Deoxyarbutin

>  <Synonyms> (1,088)
D-arbutin,D-Arb

>  <Target> (1,088)
Tyrosinase

>  <Form> (1,088)
free base

>  <CAS> (1,088)
53936-56-4

>  <URL> (1,088)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04092413262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1309

>  <Formula> (1,089)
C5H11Cl2N3

>  <MolWeight> (1,089)
184.06694

>  <Cat> (1,089)
S4118

>  <Name> (1,089)
Histamine 2HCl

>  <Synonyms> (1,089)
Ceplene

>  <Target> (1,089)
Histamine Receptor

>  <Form> (1,089)
Dihydrochloride

>  <CAS> (1,089)
56-92-8

>  <URL> (1,089)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,090)
1310

>  <Formula> (1,090)
C13H20N2O2

>  <MolWeight> (1,090)
236.3101

>  <Cat> (1,090)
S4131

>  <Name> (1,090)
Levodropropizine

>  <Synonyms> (1,090)
(S)-(-)-Dropropizine,DF-526

>  <Target> (1,090)
Histamine Receptor

>  <Form> (1,090)
free base

>  <CAS> (1,090)
99291-25-5

>  <URL> (1,090)
http://selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04092413262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1311

>  <Formula> (1,091)
C18H28FN3O8S

>  <MolWeight> (1,091)
465.4936232

>  <Cat> (1,091)
S4119

>  <Name> (1,091)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (1,091)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (1,091)
Topoisomerase

>  <Form> (1,091)
Mesylate

>  <CAS> (1,091)
149676-40-4

>  <URL> (1,091)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1312

>  <Formula> (1,092)
C10H11NaO2

>  <MolWeight> (1,092)
186.18291

>  <Cat> (1,092)
S4125

>  <Name> (1,092)
Sodium Phenylbutyrate

>  <Synonyms> (1,092)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (1,092)
HDAC

>  <Form> (1,092)
Sodium Salt

>  <CAS> (1,092)
1716-12-7

>  <URL> (1,092)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1315

>  <Formula> (1,093)
C17H28N4O7S

>  <MolWeight> (1,093)
432.49182

>  <Cat> (1,093)
S4123

>  <Name> (1,093)
Timolol Maleate

>  <Synonyms> (1,093)
MK-950,(S)-Timolol Maleate

>  <Target> (1,093)
Adrenergic Receptor

>  <Form> (1,093)
Maleate

>  <CAS> (1,093)
26921-17-5

>  <URL> (1,093)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1316

>  <Formula> (1,094)
C10H13ClN2

>  <MolWeight> (1,094)
196.67662

>  <Cat> (1,094)
S4124

>  <Name> (1,094)
Tolazoline HCl

>  <Synonyms> (1,094)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (1,094)
Adrenergic Receptor

>  <Form> (1,094)
Hydrochloride

>  <CAS> (1,094)
59-97-2

>  <URL> (1,094)
http://selleckchem.com/products/tolazoline-hcl.html

$$$$
Cyclizine 2HCl.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    4.8781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    3.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1320

>  <Formula> (1,095)
C18H24Cl2N2

>  <MolWeight> (1,095)
339.30256

>  <Cat> (1,095)
S4139

>  <Name> (1,095)
Cyclizine 2HCl

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Histamine Receptor

>  <Form> (1,095)
Hydrochloride

>  <CAS> (1,095)
5897-18-7

>  <URL> (1,095)
http://selleckchem.com/products/cyclizine-2hcl.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1323

>  <Formula> (1,096)
C15H14NNaO4

>  <MolWeight> (1,096)
295.26573

>  <Cat> (1,096)
S4149

>  <Name> (1,096)
Amfenac Sodium Monohydrate

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
COX

>  <Form> (1,096)
free base

>  <CAS> (1,096)
61618-27-7

>  <URL> (1,096)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1326

>  <Formula> (1,097)
C15H12ClNO2

>  <MolWeight> (1,097)
273.71428

>  <Cat> (1,097)
S4136

>  <Name> (1,097)
Carprofen

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
COX

>  <Form> (1,097)
free base

>  <CAS> (1,097)
53716-49-7

>  <URL> (1,097)
http://selleckchem.com/products/carprofen.html

$$$$
Chlorpropamide.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1328

>  <Formula> (1,098)
C10H13ClN2O3S

>  <MolWeight> (1,098)
276.73982

>  <Cat> (1,098)
S4166

>  <Name> (1,098)
Chlorpropamide

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
ATPase

>  <Form> (1,098)
free base

>  <CAS> (1,098)
94-20-2

>  <URL> (1,098)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1330

>  <Formula> (1,099)
C7H4ClNO2

>  <MolWeight> (1,099)
169.56516

>  <Cat> (1,099)
S4155

>  <Name> (1,099)
Chlorzoxazone

>  <Synonyms> (1,099)
Chlorzoxazon,Paraflex

>  <Target> (1,099)
P450 (e.g. CYP17)

>  <Form> (1,099)
free base

>  <CAS> (1,099)
95-25-0

>  <URL> (1,099)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/04092413262D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1331

>  <Formula> (1,100)
C5H14ClNO

>  <MolWeight> (1,100)
139.62376

>  <Cat> (1,100)
S4171

>  <Name> (1,100)
Choline Chloride

>  <Synonyms> (1,100)
Hepacholine

>  <Target> (1,100)
AChR

>  <Form> (1,100)
Chloride

>  <CAS> (1,100)
67-48-1

>  <URL> (1,100)
http://selleckchem.com/products/choline-chloride.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/04092413262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
1335

>  <Formula> (1,101)
C11H17Cl2NO

>  <MolWeight> (1,101)
250.16478

>  <Cat> (1,101)
S4135

>  <Name> (1,101)
Clorprenaline HCl

>  <Synonyms> (1,101)
NSC 334693

>  <Target> (1,101)
Adrenergic Receptor

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
6933-90-0

>  <URL> (1,101)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
Cyclandelate.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4110    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0453    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1339

>  <Formula> (1,102)
C17H24O3

>  <MolWeight> (1,102)
276.37066

>  <Cat> (1,102)
S4189

>  <Name> (1,102)
Cyclandelate

>  <Synonyms> (1,102)
BS 572,3,5,5-Trimethylcyclohexyl mandelate

>  <Target> (1,102)
Acyltransferase,Transferase

>  <Form> (1,102)
free base

>  <CAS> (1,102)
456-59-7

>  <URL> (1,102)
http://selleckchem.com/products/cyclandelate.html

$$$$
Dexlansoprazole.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8323    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2567    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8814    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1611    2.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 15  8  1  6  0  0  0
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M  END
>  <Mol_ID> (1,103)
1341

>  <Formula> (1,103)
C16H14F3N3O2S

>  <MolWeight> (1,103)
369.3614696

>  <Cat> (1,103)
S4099

>  <Name> (1,103)
Dexlansoprazole

>  <Synonyms> (1,103)
T 168390, TAK 390,(R)-Lansoprazole

>  <Target> (1,103)
ATPase,Proton Pump

>  <Form> (1,103)
free base

>  <CAS> (1,103)
138530-94-6

>  <URL> (1,103)
http://selleckchem.com/products/dexlansoprazole.html

$$$$
Doxofylline.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
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  2 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,104)
1342

>  <Formula> (1,104)
C11H14N4O4

>  <MolWeight> (1,104)
266.25326

>  <Cat> (1,104)
S4164

>  <Name> (1,104)
Doxofylline

>  <Synonyms> (1,104)
Doxophylline

>  <Target> (1,104)
PDE

>  <Form> (1,104)
free base

>  <CAS> (1,104)
69975-86-6

>  <URL> (1,104)
http://selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/04092413262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,105)
1344

>  <Formula> (1,105)
C10H17NO5S

>  <MolWeight> (1,105)
263.31068

>  <Cat> (1,105)
S4152

>  <Name> (1,105)
Ethamsylate

>  <Synonyms> (1,105)
Etamsylate

>  <Target> (1,105)
Prostaglandin Receptor

>  <Form> (1,105)
Diethylamine

>  <CAS> (1,105)
2624-44-4

>  <URL> (1,105)
http://selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,106)
1345

>  <Formula> (1,106)
C5H11NO

>  <MolWeight> (1,106)
101.14694

>  <Cat> (1,106)
S4116

>  <Name> (1,106)
Isovaleramide

>  <Synonyms> (1,106)
3-Methylbutanamide

>  <Target> (1,106)
Dehydrogenase

>  <Form> (1,106)
free base

>  <CAS> (1,106)
541-46-8

>  <URL> (1,106)
http://selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,107)
1347

>  <Formula> (1,107)
C12H9N3O5

>  <MolWeight> (1,107)
275.21696

>  <Cat> (1,107)
S4182

>  <Name> (1,107)
Nifuroxazide

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
STAT

>  <Form> (1,107)
free base

>  <CAS> (1,107)
965-52-6

>  <URL> (1,107)
http://selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
1349

>  <Formula> (1,108)
C28H27ClF5NO

>  <MolWeight> (1,108)
523.965096

>  <Cat> (1,108)
S4151

>  <Name> (1,108)
Penfluridol

>  <Synonyms> (1,108)
TLP-607,R-16341

>  <Target> (1,108)
Dopamine Receptor

>  <Form> (1,108)
free base

>  <CAS> (1,108)
26864-56-2

>  <URL> (1,108)
http://selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1350

>  <Formula> (1,109)
C13H11NO2

>  <MolWeight> (1,109)
213.23194

>  <Cat> (1,109)
S4187

>  <Name> (1,109)
Salicylanilide

>  <Synonyms> (1,109)
WR10019,2-Hydroxybenzanilide

>  <Target> (1,109)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (1,109)
free base

>  <CAS> (1,109)
87-17-2

>  <URL> (1,109)
http://selleckchem.com/products/salicylanilide.html

$$$$
tiratricol.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1353

>  <Formula> (1,110)
C14H9I3O4

>  <MolWeight> (1,110)
621.93227

>  <Cat> (1,110)
S4185

>  <Name> (1,110)
Tiratricol

>  <Synonyms> (1,110)
triiodothyroacetic acid

>  <Target> (1,110)
THR

>  <Form> (1,110)
free base

>  <CAS> (1,110)
51-24-1

>  <URL> (1,110)
http://selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1354

>  <Formula> (1,111)
C14H9Cl3N2OS

>  <MolWeight> (1,111)
359.65806

>  <Cat> (1,111)
S4114

>  <Name> (1,111)
Triclabendazole

>  <Synonyms> (1,111)
CGA-89317,tcbz

>  <Target> (1,111)
Microtubule Associated

>  <Form> (1,111)
free base

>  <CAS> (1,111)
68786-66-3

>  <URL> (1,111)
http://selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/04092413262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1355

>  <Formula> (1,112)
C4H11NO3

>  <MolWeight> (1,112)
121.13504

>  <Cat> (1,112)
S4176

>  <Name> (1,112)
Trometamol

>  <Synonyms> (1,112)
Tromethamine

>  <Target> (1,112)
COX

>  <Form> (1,112)
free base

>  <CAS> (1,112)
77-86-1

>  <URL> (1,112)
http://selleckchem.com/products/trometamol.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,113)
1358

>  <Formula> (1,113)
C16H19N3O4S

>  <MolWeight> (1,113)
349.40476

>  <Cat> (1,113)
S2693

>  <Name> (1,113)
Resminostat

>  <Synonyms> (1,113)
RAS2410

>  <Target> (1,113)
HDAC

>  <Form> (1,113)
free base

>  <CAS> (1,113)
864814-88-0

>  <URL> (1,113)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1360

>  <Formula> (1,114)
C4H4N6O

>  <MolWeight> (1,114)
152.11416

>  <Cat> (1,114)
S4194

>  <Name> (1,114)
Azaguanine-8

>  <Synonyms> (1,114)
NSC-749, SF-337, SK 1150

>  <Target> (1,114)
DNA/RNA Synthesis

>  <Form> (1,114)
free base

>  <CAS> (1,114)
134-58-7

>  <URL> (1,114)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1361

>  <Formula> (1,115)
C8H13NO2

>  <MolWeight> (1,115)
155.19432

>  <Cat> (1,115)
S4197

>  <Name> (1,115)
Bemegride

>  <Synonyms> (1,115)
Bemegrid,3-Ethyl-3-methylglutarimide

>  <Target> (1,115)
GABA Receptor

>  <Form> (1,115)
free base

>  <CAS> (1,115)
64-65-3

>  <URL> (1,115)
http://selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,116)
1362

>  <Formula> (1,116)
C12H8O4

>  <MolWeight> (1,116)
216.18952

>  <Cat> (1,116)
S4239

>  <Name> (1,116)
Bergapten

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
DNA/RNA Synthesis

>  <Form> (1,116)
free base

>  <CAS> (1,116)
484-20-8

>  <URL> (1,116)
http://selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/04092413262D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,117)
1364

>  <Formula> (1,117)
C37H38N2O6

>  <MolWeight> (1,117)
606.70742

>  <Cat> (1,117)
S4238

>  <Name> (1,117)
Cepharanthine

>  <Synonyms> (1,117)
NSC-623442

>  <Target> (1,117)
TNF-alpha

>  <Form> (1,117)
free base

>  <CAS> (1,117)
481-49-2

>  <URL> (1,117)
http://selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,118)
1365

>  <Formula> (1,118)
C23H32O4

>  <MolWeight> (1,118)
372.49778

>  <Cat> (1,118)
S4243

>  <Name> (1,118)
Deoxycorticosterone acetate

>  <Synonyms> (1,118)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (1,118)
Adrenergic Receptor

>  <Form> (1,118)
free base

>  <CAS> (1,118)
56-47-3

>  <URL> (1,118)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
domiphen bromide.cdx
csChFnd80/04092413262D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,119)
1367

>  <Formula> (1,119)
C22H40BrNO

>  <MolWeight> (1,119)
414.4631

>  <Cat> (1,119)
S4186

>  <Name> (1,119)
Domiphen Bromide

>  <Synonyms> (1,119)
NSC-39415

>  <Target> (1,119)
Potassium Channel

>  <Form> (1,119)
free base

>  <CAS> (1,119)
538-71-6

>  <URL> (1,119)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/04092413262D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1368

>  <Formula> (1,120)
C21H28N2O5

>  <MolWeight> (1,120)
388.45742

>  <Cat> (1,120)
S4240

>  <Name> (1,120)
Doxylamine Succinate

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Histamine Receptor

>  <Form> (1,120)
Succinate

>  <CAS> (1,120)
562-10-7

>  <URL> (1,120)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04092413262D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
1372

>  <Formula> (1,121)
C26H30ClN3O6

>  <MolWeight> (1,121)
515.9859

>  <Cat> (1,121)
S4181

>  <Name> (1,121)
Nicardipine HCl

>  <Synonyms> (1,121)
RS-69216,YC-93

>  <Target> (1,121)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,121)
Hydrochloride

>  <CAS> (1,121)
54527-84-3

>  <URL> (1,121)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1373

>  <Formula> (1,122)
C11H12ClN5

>  <MolWeight> (1,122)
249.69948

>  <Cat> (1,122)
S4235

>  <Name> (1,122)
Phenazopyridine HCl

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Sodium Channel

>  <Form> (1,122)
Hydrochloride

>  <CAS> (1,122)
136-40-3

>  <URL> (1,122)
http://selleckchem.com/products/phenazopyridine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1374

>  <Formula> (1,123)
C10H13ClN2O

>  <MolWeight> (1,123)
212.67602

>  <Cat> (1,123)
S4244

>  <Name> (1,123)
Serotonin HCl

>  <Synonyms> (1,123)
5-HT HCl

>  <Target> (1,123)
5-HT Receptor

>  <Form> (1,123)
Hydrochloride

>  <CAS> (1,123)
153-98-0

>  <URL> (1,123)
http://selleckchem.com/products/serotonin-hcl.html

$$$$
teriflunomide.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1376

>  <Formula> (1,124)
C12H9F3N2O2

>  <MolWeight> (1,124)
270.2072696

>  <Cat> (1,124)
S4169

>  <Name> (1,124)
Teriflunomide

>  <Synonyms> (1,124)
A77 1726, HMR-1726

>  <Target> (1,124)
Dehydrogenase,Immunology & Inflammation related

>  <Form> (1,124)
free base

>  <CAS> (1,124)
163451-81-8

>  <URL> (1,124)
http://selleckchem.com/products/teriflunomide.html

$$$$
b-AP15.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (1,125)
1378

>  <Formula> (1,125)
C22H17N3O6

>  <MolWeight> (1,125)
419.38688

>  <Cat> (1,125)
S4920

>  <Name> (1,125)
b-AP15

>  <Synonyms> (1,125)
NSC687852

>  <Target> (1,125)
DUB

>  <Form> (1,125)
free base

>  <CAS> (1,125)
1009817-63-3

>  <URL> (1,125)
http://selleckchem.com/products/b-ap15.html

$$$$
Droperidol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,126)
1382

>  <Formula> (1,126)
C22H22FN3O2

>  <MolWeight> (1,126)
379.4273832

>  <Cat> (1,126)
S4096

>  <Name> (1,126)
Droperidol

>  <Synonyms> (1,126)
NSC 169874,Dehydrobenzperidol

>  <Target> (1,126)
Dopamine Receptor

>  <Form> (1,126)
free base

>  <CAS> (1,126)
548-73-2

>  <URL> (1,126)
http://selleckchem.com/products/droperidol.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,127)
1383

>  <Formula> (1,127)
C24H28N2O7S2

>  <MolWeight> (1,127)
520.61832

>  <Cat> (1,127)
S4102

>  <Name> (1,127)
Eprosartan Mesylate

>  <Synonyms> (1,127)
SKF-108566J

>  <Target> (1,127)
Angiotensin Receptor

>  <Form> (1,127)
Mesylate

>  <CAS> (1,127)
144143-96-4

>  <URL> (1,127)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,128)
1384

>  <Formula> (1,128)
C16H26ClNO4

>  <MolWeight> (1,128)
331.83494

>  <Cat> (1,128)
S4100

>  <Name> (1,128)
Esmolol HCl

>  <Synonyms> (1,128)
ASL8052

>  <Target> (1,128)
Adrenergic Receptor

>  <Form> (1,128)
Hydrochloride

>  <CAS> (1,128)
81161-17-3

>  <URL> (1,128)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/04092413262D

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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1385

>  <Formula> (1,129)
C15H21ClN2O2

>  <MolWeight> (1,129)
296.79244

>  <Cat> (1,129)
S4090

>  <Name> (1,129)
Fenspiride HCl

>  <Synonyms> (1,129)
Decaspiride

>  <Target> (1,129)
PDE

>  <Form> (1,129)
Hydrochloride

>  <CAS> (1,129)
5053-08-7

>  <URL> (1,129)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (1,130)
1386

>  <Formula> (1,130)
C22H28F2O5

>  <MolWeight> (1,130)
410.4515264

>  <Cat> (1,130)
S4088

>  <Name> (1,130)
Flumethasone

>  <Synonyms> (1,130)
RS-2177, NSC-54702,Flumetasone

>  <Target> (1,130)
Glucocorticoid Receptor

>  <Form> (1,130)
free base

>  <CAS> (1,130)
2135-17-3

>  <URL> (1,130)
http://selleckchem.com/products/flumethasone.html

$$$$
halobetasol propionate .cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1388

>  <Formula> (1,131)
C25H31ClF2O5

>  <MolWeight> (1,131)
484.9604464

>  <Cat> (1,131)
S4089

>  <Name> (1,131)
Halobetasol Propionate

>  <Synonyms> (1,131)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (1,131)
Phospholipase (e.g. PLA)

>  <Form> (1,131)
free base

>  <CAS> (1,131)
66852-54-8

>  <URL> (1,131)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
ifenprodil tartrate.cdx
csChFnd80/04092413262D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.9021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1954    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.4036    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,132)
1389

>  <Formula> (1,132)
C46H60N2O10

>  <MolWeight> (1,132)
800.976

>  <Cat> (1,132)
S4091

>  <Name> (1,132)
Ifenprodil Tartrate

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
NMDAR

>  <Form> (1,132)
Tartrate

>  <CAS> (1,132)
23210-58-4

>  <URL> (1,132)
http://selleckchem.com/products/ifenprodil-tartrate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,133)
1390

>  <Formula> (1,133)
C18H30ClNO3

>  <MolWeight> (1,133)
343.8887

>  <Cat> (1,133)
S4085

>  <Name> (1,133)
Levobetaxolol HCl

>  <Synonyms> (1,133)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (1,133)
Adrenergic Receptor

>  <Form> (1,133)
Hydrochloride

>  <CAS> (1,133)
116209-55-3

>  <URL> (1,133)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04092413262D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 17 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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 24 26  1  0  0  0  0
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 25 28  2  0  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1391

>  <Formula> (1,134)
C27H32Cl2F2N2O3

>  <MolWeight> (1,134)
541.4573864

>  <Cat> (1,134)
S4084

>  <Name> (1,134)
Lomerizine 2HCl

>  <Synonyms> (1,134)
KB-2796

>  <Target> (1,134)
Calcium Channel

>  <Form> (1,134)
Dihydrochloride

>  <CAS> (1,134)
101477-54-7

>  <URL> (1,134)
http://selleckchem.com/products/lomerizine-hcl.html

$$$$
loxapine succinate.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,135)
1392

>  <Formula> (1,135)
C22H24ClN3O5

>  <MolWeight> (1,135)
445.89606

>  <Cat> (1,135)
S4086

>  <Name> (1,135)
Loxapine Succinate

>  <Synonyms> (1,135)
NSC 759578

>  <Target> (1,135)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,135)
Succinate

>  <CAS> (1,135)
27833-64-3

>  <URL> (1,135)
http://selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,136)
1393

>  <Formula> (1,136)
C9H7NO4

>  <MolWeight> (1,136)
193.15618

>  <Cat> (1,136)
S4921

>  <Name> (1,136)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,136)
MDBN

>  <Target> (1,136)
p97,Src,Syk,Tyrosinase

>  <Form> (1,136)
free base

>  <CAS> (1,136)
1485-00-3

>  <URL> (1,136)
http://selleckchem.com/products/mdbn.html

$$$$
Vitamin A acetate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,137)
1395

>  <Formula> (1,137)
C22H32O2

>  <MolWeight> (1,137)
328.48828

>  <Cat> (1,137)
S4083

>  <Name> (1,137)
Vitamin A Acetate

>  <Synonyms> (1,137)
Retinyl (Retinol) Acetate

>  <Target> (1,137)
Vitamin

>  <Form> (1,137)
free base

>  <CAS> (1,137)
127-47-9

>  <URL> (1,137)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,138)
1396

>  <Formula> (1,138)
C10H21NO7

>  <MolWeight> (1,138)
267.27624

>  <Cat> (1,138)
S4101

>  <Name> (1,138)
Voglibose

>  <Synonyms> (1,138)
AO 128

>  <Target> (1,138)
Carbohydrate Metabolism

>  <Form> (1,138)
free base

>  <CAS> (1,138)
83480-29-9

>  <URL> (1,138)
http://selleckchem.com/products/voglibose.html

$$$$
Azaperone.cdx
csChFnd80/04092413262D

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    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1397

>  <Formula> (1,139)
C19H22FN3O

>  <MolWeight> (1,139)
327.3958832

>  <Cat> (1,139)
S4219

>  <Name> (1,139)
Azaperone

>  <Synonyms> (1,139)
NSC 170976

>  <Target> (1,139)
Dopamine Receptor

>  <Form> (1,139)
free base

>  <CAS> (1,139)
1649-18-9

>  <URL> (1,139)
http://selleckchem.com/products/azaperone.html

$$$$
Benzbromarone .cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1398

>  <Formula> (1,140)
C17H12Br2O3

>  <MolWeight> (1,140)
424.08338

>  <Cat> (1,140)
S4221

>  <Name> (1,140)
Benzbromarone

>  <Synonyms> (1,140)
Desuric

>  <Target> (1,140)
P450 (e.g. CYP17)

>  <Form> (1,140)
free base

>  <CAS> (1,140)
3562-84-3

>  <URL> (1,140)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/04092413262D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
1399

>  <Formula> (1,141)
C27H42ClNO2

>  <MolWeight> (1,141)
448.08088

>  <Cat> (1,141)
S4162

>  <Name> (1,141)
Benzethonium Chloride

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
AChR

>  <Form> (1,141)
Chloride

>  <CAS> (1,141)
121-54-0

>  <URL> (1,141)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,142)
1400

>  <Formula> (1,142)
C9H11NO2

>  <MolWeight> (1,142)
165.18914

>  <Cat> (1,142)
S4210

>  <Name> (1,142)
Benzocaine

>  <Synonyms> (1,142)
ethyl 4-aminobenzoate

>  <Target> (1,142)
Sodium Channel

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
94-09-7

>  <URL> (1,142)
http://selleckchem.com/products/benzocaine.html

$$$$
Bezafibrate .cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,143)
1403

>  <Formula> (1,143)
C19H20ClNO4

>  <MolWeight> (1,143)
361.8194

>  <Cat> (1,143)
S4159

>  <Name> (1,143)
Bezafibrate

>  <Synonyms> (1,143)
BM 15075

>  <Target> (1,143)
PPAR

>  <Form> (1,143)
free base

>  <CAS> (1,143)
41859-67-0

>  <URL> (1,143)
http://selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,144)
1406

>  <Formula> (1,144)
C10H11ClO3

>  <MolWeight> (1,144)
214.64554

>  <Cat> (1,144)
S4207

>  <Name> (1,144)
Clofibric Acid

>  <Synonyms> (1,144)
Chlorofibrinic acid

>  <Target> (1,144)
PPAR

>  <Form> (1,144)
free base

>  <CAS> (1,144)
882-09-7

>  <URL> (1,144)
http://selleckchem.com/products/clofibric-acid.html

$$$$
fidaxomicin.cdx
csChFnd80/04092413262D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,145)
1410

>  <Formula> (1,145)
C52H74Cl2O18

>  <MolWeight> (1,145)
1058.03916

>  <Cat> (1,145)
S4227

>  <Name> (1,145)
Fidaxomicin

>  <Synonyms> (1,145)
OPT-80, PAR-101,Dificid

>  <Target> (1,145)
DNA/RNA Synthesis

>  <Form> (1,145)
free base

>  <CAS> (1,145)
873857-62-6

>  <URL> (1,145)
http://selleckchem.com/products/fidaxomicin.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/04092413262D

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    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (1,146)
1411

>  <Formula> (1,146)
C24H31FO5

>  <MolWeight> (1,146)
418.4983432

>  <Cat> (1,146)
S4228

>  <Name> (1,146)
Fluorometholone Acetate

>  <Synonyms> (1,146)
NSC 47438,Oxylone acetate

>  <Target> (1,146)
Glucocorticoid Receptor

>  <Form> (1,146)
free base

>  <CAS> (1,146)
3801-06-7

>  <URL> (1,146)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
1413

>  <Formula> (1,147)
C15H11I3NNaO4

>  <MolWeight> (1,147)
672.95532

>  <Cat> (1,147)
S4217

>  <Name> (1,147)
Liothyronine Sodium

>  <Synonyms> (1,147)
Cytomel

>  <Target> (1,147)
THR

>  <Form> (1,147)
sodium

>  <CAS> (1,147)
55-06-1

>  <URL> (1,147)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
1414

>  <Formula> (1,148)
C23H34O5

>  <MolWeight> (1,148)
390.51306

>  <Cat> (1,148)
S4223

>  <Name> (1,148)
Mevastatin

>  <Synonyms> (1,148)
ML-236B,Compactin

>  <Target> (1,148)
HMG-CoA Reductase

>  <Form> (1,148)
free base

>  <CAS> (1,148)
73573-88-3

>  <URL> (1,148)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,149)
1415

>  <Formula> (1,149)
C11H18ClNO

>  <MolWeight> (1,149)
215.71972

>  <Cat> (1,149)
S4225

>  <Name> (1,149)
Mexiletine HCl

>  <Synonyms> (1,149)
KO1173,Mexitil

>  <Target> (1,149)
Sodium Channel

>  <Form> (1,149)
Hydrochloride

>  <CAS> (1,149)
5370-01-4

>  <URL> (1,149)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Montelukast sodium.cdx
csChFnd80/04092413262D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    8.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,150)
1416

>  <Formula> (1,150)
C35H35ClNNaO3S

>  <MolWeight> (1,150)
608.16507

>  <Cat> (1,150)
S4211

>  <Name> (1,150)
Montelukast Sodium

>  <Synonyms> (1,150)
MK-0476,Singulair

>  <Target> (1,150)
Autophagy,LTR

>  <Form> (1,150)
Sodium Salt

>  <CAS> (1,150)
151767-02-1

>  <URL> (1,150)
http://selleckchem.com/products/montelukast-sodium.html

$$$$
Oxaprozin.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
1418

>  <Formula> (1,151)
C18H15NO3

>  <MolWeight> (1,151)
293.3166

>  <Cat> (1,151)
S4230

>  <Name> (1,151)
Oxaprozin

>  <Synonyms> (1,151)
WY-21743,nsc 310839

>  <Target> (1,151)
COX

>  <Form> (1,151)
free base

>  <CAS> (1,151)
21256-18-8

>  <URL> (1,151)
http://selleckchem.com/products/oxaprozin.html

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/04092413262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    7.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6631    5.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318    4.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8147    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    1.3235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
1419

>  <Formula> (1,152)
C17H29ClN2O3

>  <MolWeight> (1,152)
344.87676

>  <Cat> (1,152)
S4229

>  <Name> (1,152)
Oxybuprocaine HCl

>  <Synonyms> (1,152)
oxybuprocaine hydrochloride

>  <Target> (1,152)
Sodium Channel

>  <Form> (1,152)
Hydrochloride

>  <CAS> (1,152)
5987-82-6

>  <URL> (1,152)
http://selleckchem.com/products/oxybuprocaine-hcl.html

$$$$
pheniramine maleate .cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1420

>  <Formula> (1,153)
C20H24N2O4

>  <MolWeight> (1,153)
356.41556

>  <Cat> (1,153)
S4045

>  <Name> (1,153)
Pheniramine Maleate

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Histamine Receptor

>  <Form> (1,153)
Maleate

>  <CAS> (1,153)
132-20-7

>  <URL> (1,153)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1421

>  <Formula> (1,154)
C11H17ClN2O2

>  <MolWeight> (1,154)
244.71788

>  <Cat> (1,154)
S4231

>  <Name> (1,154)
Pilocarpine HCl

>  <Synonyms> (1,154)
NSC 5746 HCl

>  <Target> (1,154)
AChR

>  <Form> (1,154)
Hydrochloride

>  <CAS> (1,154)
54-71-7

>  <URL> (1,154)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Tolperisone HCl.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1423

>  <Formula> (1,155)
C16H24ClNO

>  <MolWeight> (1,155)
281.82086

>  <Cat> (1,155)
S4200

>  <Name> (1,155)
Tolperisone HCl

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Sodium Channel

>  <Form> (1,155)
Hydrochloride

>  <CAS> (1,155)
3644-61-9

>  <URL> (1,155)
http://selleckchem.com/products/tolperisone-hcl.html

$$$$
Prucalopride succinat.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8094    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7093    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2094    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1094    3.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1425

>  <Formula> (1,156)
C22H32ClN3O7

>  <MolWeight> (1,156)
485.95838

>  <Cat> (1,156)
S4247

>  <Name> (1,156)
Prucalopride Succinate

>  <Synonyms> (1,156)
R-108512

>  <Target> (1,156)
5-HT Receptor

>  <Form> (1,156)
Succinat

>  <CAS> (1,156)
179474-85-2

>  <URL> (1,156)
http://selleckchem.com/products/prucalopride-succinat.html

$$$$
Bromfenac sodium.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1426

>  <Formula> (1,157)
C15H11BrNNaO3

>  <MolWeight> (1,157)
356.14651

>  <Cat> (1,157)
S4248

>  <Name> (1,157)
Bromfenac Sodium

>  <Synonyms> (1,157)
AHR 10282R,Bromsite,Bromday,Prolensa,Xibrom

>  <Target> (1,157)
COX

>  <Form> (1,157)
Sodium Salt

>  <CAS> (1,157)
91714-93-1

>  <URL> (1,157)
http://selleckchem.com/products/bromfenac-sodium.html

$$$$
Flopropione.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1427

>  <Formula> (1,158)
C9H10O4

>  <MolWeight> (1,158)
182.1733

>  <Cat> (1,158)
S4249

>  <Name> (1,158)
Flopropione

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
5-HT Receptor

>  <Form> (1,158)
free base

>  <CAS> (1,158)
2295-58-1

>  <URL> (1,158)
http://selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,159)
1428

>  <Formula> (1,159)
C9H12ClNR

>  <MolWeight> (1,159)
169.65128

>  <Cat> (1,159)
S4246

>  <Name> (1,159)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,159)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (1,159)
MAO

>  <Form> (1,159)
Hydrochloride

>  <CAS> (1,159)
1986-47-6

>  <URL> (1,159)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Phenothiazine.cdx
csChFnd80/04092413262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1430

>  <Formula> (1,160)
C12H9NS

>  <MolWeight> (1,160)
199.27156

>  <Cat> (1,160)
S4251

>  <Name> (1,160)
Phenothiazine

>  <Synonyms> (1,160)
ENT 38

>  <Target> (1,160)
Dopamine Receptor

>  <Form> (1,160)
free base

>  <CAS> (1,160)
92-84-2

>  <URL> (1,160)
http://selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
1431

>  <Formula> (1,161)
C16H16ClN3

>  <MolWeight> (1,161)
285.77134

>  <Cat> (1,161)
S4253

>  <Name> (1,161)
Epinastine HCl

>  <Synonyms> (1,161)
WAL-801CL HCl

>  <Target> (1,161)
Histamine Receptor

>  <Form> (1,161)
Hydrochloride

>  <CAS> (1,161)
108929-04-0

>  <URL> (1,161)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
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 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,162)
1432

>  <Formula> (1,162)
C17H17BrN2O5

>  <MolWeight> (1,162)
409.23128

>  <Cat> (1,162)
S1071

>  <Name> (1,162)
HA14-1

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Bcl-2

>  <Form> (1,162)
free base

>  <CAS> (1,162)
65673-63-4

>  <URL> (1,162)
http://selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1433

>  <Formula> (1,163)
C21H27Cl2N3

>  <MolWeight> (1,163)
392.36518

>  <Cat> (1,163)
S1245

>  <Name> (1,163)
Latrepirdine 2HCl

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (1,163)
Dihydrochloride

>  <CAS> (1,163)
97657-92-6

>  <URL> (1,163)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/04092413262D

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    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1434

>  <Formula> (1,164)
C32H38N2O5

>  <MolWeight> (1,164)
530.65452

>  <Cat> (1,164)
S2167

>  <Name> (1,164)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (1,164)
WAY-140424,TSE-424 acetate

>  <Target> (1,164)
Estrogen/progestogen Receptor

>  <Form> (1,164)
Acetate

>  <CAS> (1,164)
198481-33-3

>  <URL> (1,164)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Daidzin.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
1436

>  <Formula> (1,165)
C21H20O9

>  <MolWeight> (1,165)
416.3781

>  <Cat> (1,165)
S2289

>  <Name> (1,165)
Daidzin

>  <Synonyms> (1,165)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (1,165)
Dehydrogenase

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
552-66-9

>  <URL> (1,165)
http://selleckchem.com/products/Daidzin.html

$$$$
OC000459.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,166)
1437

>  <Formula> (1,166)
C21H17FN2O2

>  <MolWeight> (1,166)
348.3702832

>  <Cat> (1,166)
S2822

>  <Name> (1,166)
OC000459

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
GPR

>  <Form> (1,166)
free base

>  <CAS> (1,166)
851723-84-7, 950688-14-9 (sodium salt)

>  <URL> (1,166)
http://selleckchem.com/products/oc000459.html

$$$$
Verapamil HCl.cdx
csChFnd80/04092413262D

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 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,167)
1438

>  <Formula> (1,167)
C27H39ClN2O4

>  <MolWeight> (1,167)
491.06256

>  <Cat> (1,167)
S4202

>  <Name> (1,167)
Verapamil (CP-16533-1) HCl

>  <Synonyms> (1,167)
(¡À)-Verapamil hydrochloride

>  <Target> (1,167)
Calcium Channel,P450 (e.g. CYP17),P-gp

>  <Form> (1,167)
Hydrochloride

>  <CAS> (1,167)
152-11-4

>  <URL> (1,167)
http://selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
csChFnd80/04092413262D

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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,168)
1439

>  <Formula> (1,168)
C19H9Cl2F2N3OS

>  <MolWeight> (1,168)
436.2620664

>  <Cat> (1,168)
S1458

>  <Name> (1,168)
Neflamapimod (VX-745)

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
p38 MAPK

>  <Form> (1,168)
free base

>  <CAS> (1,168)
209410-46-8

>  <URL> (1,168)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,169)
1440

>  <Formula> (1,169)
C13H16N6O4

>  <MolWeight> (1,169)
320.30394

>  <Cat> (1,169)
S1117

>  <Name> (1,169)
Triciribine (NSC 154020)

>  <Synonyms> (1,169)
VD-0002, vqd-002, API-2, TCN

>  <Target> (1,169)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (1,169)
free base

>  <CAS> (1,169)
35943-35-2

>  <URL> (1,169)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,170)
1441

>  <Formula> (1,170)
C23H32Cl3N3O

>  <MolWeight> (1,170)
472.87868

>  <Cat> (1,170)
S4255

>  <Name> (1,170)
Quinacrine 2HCl

>  <Synonyms> (1,170)
Quinacrine dihydrochloride

>  <Target> (1,170)
Phospholipase (e.g. PLA)

>  <Form> (1,170)
Dihydrochloride

>  <CAS> (1,170)
69-05-6

>  <URL> (1,170)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04092413262D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,171)
1442

>  <Formula> (1,171)
C8H7NO2S

>  <MolWeight> (1,171)
181.21168

>  <Cat> (1,171)
S2930

>  <Name> (1,171)
Pifithrin-¦Ì

>  <Synonyms> (1,171)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (1,171)
Autophagy,HSP (HSP90),p53

>  <Form> (1,171)
free base

>  <CAS> (1,171)
64984-31-2

>  <URL> (1,171)
http://selleckchem.com/products/pifithrin-u.html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.2165    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8577    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0150    4.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7984    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0150    5.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1445

>  <Formula> (1,172)
C20H23ClN2O4

>  <MolWeight> (1,172)
390.86062

>  <Cat> (1,172)
S1816

>  <Name> (1,172)
Chlorpheniramine Maleate

>  <Synonyms> (1,172)
NCI-C55265

>  <Target> (1,172)
Histamine Receptor

>  <Form> (1,172)
Maleate

>  <CAS> (1,172)
113-92-8

>  <URL> (1,172)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Emtricitabine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
1446

>  <Formula> (1,173)
C8H10FN3O3S

>  <MolWeight> (1,173)
247.2467032

>  <Cat> (1,173)
S1704

>  <Name> (1,173)
Emtricitabine (BW 1592)

>  <Synonyms> (1,173)
FTC, BW1592

>  <Target> (1,173)
HBV,HIV,Reverse Transcriptase

>  <Form> (1,173)
free base

>  <CAS> (1,173)
143491-57-0

>  <URL> (1,173)
http://selleckchem.com/products/Emtricitabine.html

$$$$
Lubiprostone.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2945    2.4680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4687    3.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9014    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6945    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  1  0  0  0
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M  END
>  <Mol_ID> (1,174)
1448

>  <Formula> (1,174)
C20H32F2O5

>  <MolWeight> (1,174)
390.4618864

>  <Cat> (1,174)
S1675

>  <Name> (1,174)
Lubiprostone

>  <Synonyms> (1,174)
RU 0211,SPI-0211

>  <Target> (1,174)
Chloride Channel

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
136790-76-6

>  <URL> (1,174)
http://selleckchem.com/products/Lubiprostone(Amitiza).html

$$$$
Nisoldipine.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,175)
1450

>  <Formula> (1,175)
C20H24N2O6

>  <MolWeight> (1,175)
388.41436

>  <Cat> (1,175)
S1748

>  <Name> (1,175)
Nisoldipine

>  <Synonyms> (1,175)
BAY K 5552

>  <Target> (1,175)
Calcium Channel

>  <Form> (1,175)
free base

>  <CAS> (1,175)
63675-72-9

>  <URL> (1,175)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,176)
1451

>  <Formula> (1,176)
C21H28O5

>  <MolWeight> (1,176)
360.44402

>  <Cat> (1,176)
S1737

>  <Name> (1,176)
Prednisolone (NSC-9900)

>  <Synonyms> (1,176)
NSC-9900

>  <Target> (1,176)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
50-24-8

>  <URL> (1,176)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
Rifapentine.cdx
csChFnd80/04092413262D

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    9.4777    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9026    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 21 51  1  1  0  0  0
 20 52  1  6  0  0  0
 22 53  1  6  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
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 59 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 62  2  0  0  0  0
  8 63  1  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,177)
1454

>  <Formula> (1,177)
C47H64N4O12

>  <MolWeight> (1,177)
877.03066

>  <Cat> (1,177)
S1760

>  <Name> (1,177)
Rifapentine

>  <Synonyms> (1,177)
MDL473

>  <Target> (1,177)
DNA/RNA Synthesis

>  <Form> (1,177)
free base

>  <CAS> (1,177)
61379-65-5

>  <URL> (1,177)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,178)
1455

>  <Formula> (1,178)
C24H32O4S

>  <MolWeight> (1,178)
416.57348

>  <Cat> (1,178)
S4054

>  <Name> (1,178)
Spironolactone

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Androgen Receptor

>  <Form> (1,178)
free base

>  <CAS> (1,178)
52-01-7

>  <URL> (1,178)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1456

>  <Formula> (1,179)
C15H12O7

>  <MolWeight> (1,179)
304.25158

>  <Cat> (1,179)
S2366

>  <Name> (1,179)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
VEGFR

>  <Form> (1,179)
free base

>  <CAS> (1,179)
480-18-2

>  <URL> (1,179)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1458

>  <Formula> (1,180)
C16H22ClN5O2

>  <MolWeight> (1,180)
351.83118

>  <Cat> (1,180)
S4257

>  <Name> (1,180)
Alizapride HCl

>  <Synonyms> (1,180)
Alizapride hydrochloride

>  <Target> (1,180)
Dopamine Receptor

>  <Form> (1,180)
hydrochloride

>  <CAS> (1,180)
59338-87-3

>  <URL> (1,180)
http://selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1459

>  <Formula> (1,181)
C15H16BrN5O6

>  <MolWeight> (1,181)
442.22144

>  <Cat> (1,181)
S4266

>  <Name> (1,181)
Brimonidine Tartrate

>  <Synonyms> (1,181)
UK 1434 Tartrate

>  <Target> (1,181)
Adrenergic Receptor

>  <Form> (1,181)
Tartrate

>  <CAS> (1,181)
70359-46-5

>  <URL> (1,181)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1460

>  <Formula> (1,182)
C21H32ClN5O2

>  <MolWeight> (1,182)
421.96408

>  <Cat> (1,182)
S4256

>  <Name> (1,182)
Buspirone HCl

>  <Synonyms> (1,182)
Buspirone hydrochloride

>  <Target> (1,182)
5-HT Receptor

>  <Form> (1,182)
Hydrochloride

>  <CAS> (1,182)
33386-08-2

>  <URL> (1,182)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1461

>  <Formula> (1,183)
C19H12O8

>  <MolWeight> (1,183)
368.29378

>  <Cat> (1,183)
S4267

>  <Name> (1,183)
Diacerein

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Interleukins

>  <Form> (1,183)
free base

>  <CAS> (1,183)
13739-02-1

>  <URL> (1,183)
http://selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1462

>  <Formula> (1,184)
C25H32F3N3O4

>  <MolWeight> (1,184)
495.5344896

>  <Cat> (1,184)
S1613

>  <Name> (1,184)
Silodosin

>  <Synonyms> (1,184)
KAD 3213, KMD 3213

>  <Target> (1,184)
Adrenergic Receptor

>  <Form> (1,184)
free base

>  <CAS> (1,184)
160970-54-7

>  <URL> (1,184)
http://selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04092413262D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1463

>  <Formula> (1,185)
C22H29FN3O9P

>  <MolWeight> (1,185)
529.4525242

>  <Cat> (1,185)
S2794

>  <Name> (1,185)
Sofosbuvir (GS-7977)

>  <Synonyms> (1,185)
PSI-7977

>  <Target> (1,185)
DNA/RNA Synthesis,HCV Protease

>  <Form> (1,185)
free base

>  <CAS> (1,185)
1190307-88-0

>  <URL> (1,185)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1464

>  <Formula> (1,186)
C20H22NNaO4

>  <MolWeight> (1,186)
363.38275

>  <Cat> (1,186)
S4263

>  <Name> (1,186)
Efaproxiral Sodium

>  <Synonyms> (1,186)
RSR13 Sodium

>  <Target> (1,186)
ROS

>  <Form> (1,186)
Sodium salt

>  <CAS> (1,186)
170787-99-2

>  <URL> (1,186)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Tamibarotene.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,187)
1469

>  <Formula> (1,187)
C22H25NO3

>  <MolWeight> (1,187)
351.4388

>  <Cat> (1,187)
S4260

>  <Name> (1,187)
Tamibarotene

>  <Synonyms> (1,187)
Am 80

>  <Target> (1,187)
Retinoid Receptor

>  <Form> (1,187)
free base

>  <CAS> (1,187)
94497-51-5

>  <URL> (1,187)
http://selleckchem.com/products/tamibarotene.html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0316    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3105    4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5230    6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,188)
1470

>  <Formula> (1,188)
C26H28ClN5O2

>  <MolWeight> (1,188)
477.98582

>  <Cat> (1,188)
S4259

>  <Name> (1,188)
Vilazodone HCl

>  <Synonyms> (1,188)
EMD68843,SB659746A

>  <Target> (1,188)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,188)
Hydrochloride

>  <CAS> (1,188)
163521-08-2

>  <URL> (1,188)
http://selleckchem.com/products/vilazodone-hcl.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,189)
1471

>  <Formula> (1,189)
C36H53N7O6

>  <MolWeight> (1,189)
679.84932

>  <Cat> (1,189)
S1538

>  <Name> (1,189)
Telaprevir (VX-950)

>  <Synonyms> (1,189)
LY-570310, MP-424,VX-950

>  <Target> (1,189)
COVID-19,HCV Protease

>  <Form> (1,189)
free base

>  <CAS> (1,189)
402957-28-2

>  <URL> (1,189)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
TTNPB.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,190)
1472

>  <Formula> (1,190)
C24H28O2

>  <MolWeight> (1,190)
348.47792

>  <Cat> (1,190)
S4627

>  <Name> (1,190)
TTNPB (Arotinoid Acid)

>  <Synonyms> (1,190)
Ro 13-7410, AGN-191183

>  <Target> (1,190)
Retinoid Receptor

>  <Form> (1,190)
free base

>  <CAS> (1,190)
71441-28-6

>  <URL> (1,190)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/04092413262D

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 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
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 36 37  2  0  0  0  0
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 50 51  1  0  0  0  0
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 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
1474

>  <Formula> (1,191)
C36H35ClF3N7O6

>  <MolWeight> (1,191)
754.1546096

>  <Cat> (1,191)
S2173

>  <Name> (1,191)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
Hydroxylase

>  <Form> (1,191)
Hippuric acid

>  <CAS> (1,191)
1137608-69-5

>  <URL> (1,191)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04092413262D

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 34  1  1  6  0  0  0
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 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,192)
1475

>  <Formula> (1,192)
C53H66N4O20

>  <MolWeight> (1,192)
1079.10594

>  <Cat> (1,192)
S4269

>  <Name> (1,192)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (1,192)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (1,192)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,192)
ditartrate

>  <CAS> (1,192)
125317-39-7

>  <URL> (1,192)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04092413262D

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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1476

>  <Formula> (1,193)
C25H35ClN4O2S

>  <MolWeight> (1,193)
491.089

>  <Cat> (1,193)
S4900

>  <Name> (1,193)
Tenovin-6

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Dehydrogenase,p53,Sirtuin

>  <Form> (1,193)
free base

>  <CAS> (1,193)
1011557-82-6

>  <URL> (1,193)
http://selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/04092413262D

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    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 18 24  1  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1477

>  <Formula> (1,194)
C29H32ClF3N2O3

>  <MolWeight> (1,194)
549.0241896

>  <Cat> (1,194)
S2160

>  <Name> (1,194)
Almorexant HCl

>  <Synonyms> (1,194)
ACT-078573 HCl

>  <Target> (1,194)
OX Receptor

>  <Form> (1,194)
Hydrochloride

>  <CAS> (1,194)
913358-93-7

>  <URL> (1,194)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1478

>  <Formula> (1,195)
C6H10N2O3

>  <MolWeight> (1,195)
158.1552

>  <Cat> (1,195)
S4270

>  <Name> (1,195)
Oxiracetam

>  <Synonyms> (1,195)
ISF 2522

>  <Target> (1,195)
GABA Receptor

>  <Form> (1,195)
free base

>  <CAS> (1,195)
62613-82-5

>  <URL> (1,195)
http://selleckchem.com/products/oxiracetam.html

$$$$
Tenatoprazole.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,196)
1480

>  <Formula> (1,196)
C16H18N4O3S

>  <MolWeight> (1,196)
346.40412

>  <Cat> (1,196)
S4212

>  <Name> (1,196)
Tenatoprazole

>  <Synonyms> (1,196)
TU-199,STU-Na

>  <Target> (1,196)
ATPase,Proton Pump

>  <Form> (1,196)
free base

>  <CAS> (1,196)
113712-98-4

>  <URL> (1,196)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,197)
1481

>  <Formula> (1,197)
C19H20F3IN2O5S

>  <MolWeight> (1,197)
572.3371796

>  <Cat> (1,197)
S1089

>  <Name> (1,197)
Refametinib (RDEA119)

>  <Synonyms> (1,197)
Bay 86-9766

>  <Target> (1,197)
MEK

>  <Form> (1,197)
free base

>  <CAS> (1,197)
923032-37-5

>  <URL> (1,197)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
1482

>  <Formula> (1,198)
C12H17Cl2NO3

>  <MolWeight> (1,198)
294.17428

>  <Cat> (1,198)
S4280

>  <Name> (1,198)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,198)
Centrophenoxine

>  <Target> (1,198)
Transferase

>  <Form> (1,198)
Hydrochloride

>  <CAS> (1,198)
3685-84-5

>  <URL> (1,198)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
1483

>  <Formula> (1,199)
C24H23ClO2

>  <MolWeight> (1,199)
378.89122

>  <Cat> (1,199)
S4285

>  <Name> (1,199)
Ospemifene

>  <Synonyms> (1,199)
FC-1271a

>  <Target> (1,199)
Estrogen/progestogen Receptor

>  <Form> (1,199)
free base

>  <CAS> (1,199)
128607-22-7

>  <URL> (1,199)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04092413262D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,200)
1484

>  <Formula> (1,200)
C33H49N3O7S2

>  <MolWeight> (1,200)
663.88806

>  <Cat> (1,200)
S4282

>  <Name> (1,200)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (1,200)
Viracept, AG1343

>  <Target> (1,200)
COVID-19,HIV Protease

>  <Form> (1,200)
Mesylate

>  <CAS> (1,200)
159989-65-8

>  <URL> (1,200)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 15  2  0  0  0  0
  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
1485

>  <Formula> (1,201)
C13H20Cl2N2O2

>  <MolWeight> (1,201)
307.2161

>  <Cat> (1,201)
S4284

>  <Name> (1,201)
Chloroprocaine HCl

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Sodium Channel

>  <Form> (1,201)
Hydrochloride

>  <CAS> (1,201)
3858-89-7

>  <URL> (1,201)
http://selleckchem.com/products/chloroprocaine-hci.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
1486

>  <Formula> (1,202)
C16H25ClN2O3

>  <MolWeight> (1,202)
328.8343

>  <Cat> (1,202)
S4278

>  <Name> (1,202)
Carteolol HCl

>  <Synonyms> (1,202)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (1,202)
Adrenergic Receptor

>  <Form> (1,202)
Hydrochloride

>  <CAS> (1,202)
51781-21-6

>  <URL> (1,202)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,203)
1488

>  <Formula> (1,203)
C20H22ClN

>  <MolWeight> (1,203)
311.84838

>  <Cat> (1,203)
S4283

>  <Name> (1,203)
Cyclobenzaprine HCl

>  <Synonyms> (1,203)
Cyclobenzaprine hydrochloride

>  <Target> (1,203)
5-HT Receptor

>  <Form> (1,203)
Hydrochloride

>  <CAS> (1,203)
6202-23-9

>  <URL> (1,203)
http://selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Chloroambucil.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
1490

>  <Formula> (1,204)
C14H19Cl2NO2

>  <MolWeight> (1,204)
304.21216

>  <Cat> (1,204)
S4288

>  <Name> (1,204)
Chloroambucil

>  <Synonyms> (1,204)
Chlorambucil,CB-1348,WR-139013

>  <Target> (1,204)
DNA/RNA Synthesis

>  <Form> (1,204)
free base

>  <CAS> (1,204)
305-03-3

>  <URL> (1,204)
http://selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/04092413262D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
1491

>  <Formula> (1,205)
C18H30ClN3O5

>  <MolWeight> (1,205)
403.9009

>  <Cat> (1,205)
S4277

>  <Name> (1,205)
Bambuterol HCl

>  <Synonyms> (1,205)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (1,205)
Adrenergic Receptor

>  <Form> (1,205)
Hydrochloride

>  <CAS> (1,205)
81732-46-9

>  <URL> (1,205)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
Promethazine hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.1020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
1492

>  <Formula> (1,206)
C17H21ClN2S

>  <MolWeight> (1,206)
320.88004

>  <Cat> (1,206)
S4293

>  <Name> (1,206)
Promethazine HCl

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
Histamine Receptor

>  <Form> (1,206)
Hydrochloride

>  <CAS> (1,206)
58-33-3

>  <URL> (1,206)
http://selleckchem.com/products/promethazine-hcl.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
1493

>  <Formula> (1,207)
C14H23Cl2N3O2

>  <MolWeight> (1,207)
336.25732

>  <Cat> (1,207)
S4289

>  <Name> (1,207)
Metoclopramide HCl

>  <Synonyms> (1,207)
Metoclopramide hydrochloride

>  <Target> (1,207)
Dopamine Receptor

>  <Form> (1,207)
Hydrochloride

>  <CAS> (1,207)
7232-21-5

>  <URL> (1,207)
http://selleckchem.com/products/metoclopramide-hcl.html

$$$$
Rotigotine.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1494

>  <Formula> (1,208)
C19H25NOS

>  <MolWeight> (1,208)
315.4729

>  <Cat> (1,208)
S4274

>  <Name> (1,208)
Rotigotine

>  <Synonyms> (1,208)
N-0923

>  <Target> (1,208)
Dopamine Receptor

>  <Form> (1,208)
free base

>  <CAS> (1,208)
99755-59-6

>  <URL> (1,208)
http://selleckchem.com/products/rotigotine.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
1495

>  <Formula> (1,209)
C21H28ClNO

>  <MolWeight> (1,209)
345.90612

>  <Cat> (1,209)
S4292

>  <Name> (1,209)
Diphenidol HCl

>  <Synonyms> (1,209)
Diphenidol hydrochloride

>  <Target> (1,209)
AChR

>  <Form> (1,209)
Hydrochloride

>  <CAS> (1,209)
3254-89-5

>  <URL> (1,209)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
1497

>  <Formula> (1,210)
C13H22ClN3O

>  <MolWeight> (1,210)
271.78628

>  <Cat> (1,210)
S4294

>  <Name> (1,210)
Procainamide HCl

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
DNA Methyltransferase,Sodium Channel

>  <Form> (1,210)
Hydrochloride

>  <CAS> (1,210)
614-39-1

>  <URL> (1,210)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
1498

>  <Formula> (1,211)
C19H25ClN2O3

>  <MolWeight> (1,211)
364.8664

>  <Cat> (1,211)
S4291

>  <Name> (1,211)
Labetalol HCl

>  <Synonyms> (1,211)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (1,211)
Adrenergic Receptor

>  <Form> (1,211)
Hydrochloride

>  <CAS> (1,211)
32780-64-6

>  <URL> (1,211)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1499

>  <Formula> (1,212)
C14H10Cl2NNaO2

>  <MolWeight> (1,212)
318.13047

>  <Cat> (1,212)
S4295

>  <Name> (1,212)
Meclofenamate Sodium

>  <Synonyms> (1,212)
CI 583

>  <Target> (1,212)
COX,FTO

>  <Form> (1,212)
Sodium Salt

>  <CAS> (1,212)
6385-02-0

>  <URL> (1,212)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04092413262D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3452    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    8.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7701    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9826    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    9.6122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4074    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    9.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    9.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701   11.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950   11.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    7.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,213)
1501

>  <Formula> (1,213)
C64H110N6O16

>  <MolWeight> (1,213)
1219.5888

>  <Cat> (1,213)
S2199

>  <Name> (1,213)
Aliskiren Hemifumarate

>  <Synonyms> (1,213)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (1,213)
RAAS

>  <Form> (1,213)
fumarate salt

>  <CAS> (1,213)
173334-58-2

>  <URL> (1,213)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,214)
1502

>  <Formula> (1,214)
C27H31ClN2O6S

>  <MolWeight> (1,214)
547.06284

>  <Cat> (1,214)
S3037

>  <Name> (1,214)
Bepotastine Besilate

>  <Synonyms> (1,214)
TAU 284

>  <Target> (1,214)
COVID-19,Histamine Receptor

>  <Form> (1,214)
Besilate salt

>  <CAS> (1,214)
190786-44-8

>  <URL> (1,214)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,215)
1503

>  <Formula> (1,215)
C24H25ClFN5O3

>  <MolWeight> (1,215)
485.9384032

>  <Cat> (1,215)
S1011

>  <Name> (1,215)
Afatinib (BIBW2992)

>  <Synonyms> (1,215)
BIBW2992

>  <Target> (1,215)
Autophagy,EGFR,HER2

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
850140-72-6

>  <URL> (1,215)
http://selleckchem.com/products/BIBW2992.html

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,216)
1506

>  <Formula> (1,216)
C37H56F7N6O16P

>  <MolWeight> (1,216)
1004.8337234

>  <Cat> (1,216)
S3038

>  <Name> (1,216)
Fosaprepitant dimeglumine salt

>  <Synonyms> (1,216)
MK-0517

>  <Target> (1,216)
Neurokinin Receptor

>  <Form> (1,216)
dimeglumine salt

>  <CAS> (1,216)
265121-04-8

>  <URL> (1,216)
http://selleckchem.com/products/fosaprepitant.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,217)
1507

>  <Formula> (1,217)
C22H26ClF2NO4

>  <MolWeight> (1,217)
441.8959464

>  <Cat> (1,217)
S1549

>  <Name> (1,217)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (1,217)
R-65824 hydrochloride

>  <Target> (1,217)
Adrenergic Receptor

>  <Form> (1,217)
Hydrochloride

>  <CAS> (1,217)
152520-56-4

>  <URL> (1,217)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04092413262D

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    6.1658    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
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 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (1,218)
1508

>  <Formula> (1,218)
C44H69NO12

>  <MolWeight> (1,218)
804.01816

>  <Cat> (1,218)
S5003

>  <Name> (1,218)
Tacrolimus (FK506)

>  <Synonyms> (1,218)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (1,218)
Autophagy,FKBP,phosphatase

>  <Form> (1,218)
free base

>  <CAS> (1,218)
104987-11-3

>  <URL> (1,218)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04092413262D

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    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9039    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    1.4049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7163    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 50 52  2  0  0  0  0
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 35 54  1  0  0  0  0
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 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
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 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (1,219)
1509

>  <Formula> (1,219)
C44H54CaF2N6O12S2

>  <MolWeight> (1,219)
1001.1373664

>  <Cat> (1,219)
S2169

>  <Name> (1,219)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (1,219)
ZD4522 calcium

>  <Target> (1,219)
COVID-19,HMG-CoA Reductase

>  <Form> (1,219)
Calcium salt

>  <CAS> (1,219)
147098-20-2

>  <URL> (1,219)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1510

>  <Formula> (1,220)
C17H18N6

>  <MolWeight> (1,220)
306.36502

>  <Cat> (1,220)
S1378

>  <Name> (1,220)
Ruxolitinib (INCB018424)

>  <Synonyms> (1,220)
INCB018424

>  <Target> (1,220)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (1,220)
free base

>  <CAS> (1,220)
941678-49-5

>  <URL> (1,220)
http://selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/04092413262D

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    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,221)
1511

>  <Formula> (1,221)
C56H87NO16

>  <MolWeight> (1,221)
1030.28708

>  <Cat> (1,221)
S1044

>  <Name> (1,221)
Temsirolimus (CCI-779)

>  <Synonyms> (1,221)
NSC 683864,CCI-779

>  <Target> (1,221)
Apoptosis related,Autophagy,mTOR

>  <Form> (1,221)
free base

>  <CAS> (1,221)
162635-04-3

>  <URL> (1,221)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,222)
1512

>  <Formula> (1,222)
C26H44O9

>  <MolWeight> (1,222)
500.62216

>  <Cat> (1,222)
S4297

>  <Name> (1,222)
Mupirocin

>  <Synonyms> (1,222)
BRL-4910A,Pseudomonic acid

>  <Target> (1,222)
DNA/RNA Synthesis

>  <Form> (1,222)
free base

>  <CAS> (1,222)
12650-69-0

>  <URL> (1,222)
http://selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,223)
1513

>  <Formula> (1,223)
C11H15ClN4O2

>  <MolWeight> (1,223)
270.7154

>  <Cat> (1,223)
S4422

>  <Name> (1,223)
Nitenpyram

>  <Synonyms> (1,223)
Bestguard,Capstar

>  <Target> (1,223)
AChR,Parasite

>  <Form> (1,223)
free base

>  <CAS> (1,223)
150824-47-8

>  <URL> (1,223)
http://selleckchem.com/products/nitenpyram.html

$$$$
Salmeterol xinafoate.cdx
csChFnd80/04092413262D

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    9.6995    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2951    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5076    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7200    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9324    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573    7.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    8.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5697    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3573   10.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1449    9.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 29  1  0  0  0  0
 33 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1514

>  <Formula> (1,224)
C36H45NO7

>  <MolWeight> (1,224)
603.745

>  <Cat> (1,224)
S4296

>  <Name> (1,224)
Salmeterol Xinafoate

>  <Synonyms> (1,224)
GR 33343X xinafoate,Salmetedur

>  <Target> (1,224)
Adrenergic Receptor

>  <Form> (1,224)
xinafoate

>  <CAS> (1,224)
94749-08-3

>  <URL> (1,224)
http://selleckchem.com/products/salmeterol-xinafoate.html

$$$$
PD128907.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857    0.2479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 15  1  0  0  0  0
  9 16  1  6  0  0  0
 10 17  1  1  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1515

>  <Formula> (1,225)
C14H20ClNO3

>  <MolWeight> (1,225)
285.7665

>  <Cat> (1,225)
S2168

>  <Name> (1,225)
PD128907 HCl

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Dopamine Receptor

>  <Form> (1,225)
Hydrochloride

>  <CAS> (1,225)
112960-16-4

>  <URL> (1,225)
http://selleckchem.com/products/PD-128907.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/04092413262D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,226)
1516

>  <Formula> (1,226)
C25H31N7O6

>  <MolWeight> (1,226)
525.55694

>  <Cat> (1,226)
S2018

>  <Name> (1,226)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
Aurora Kinase,FLT3,VEGFR

>  <Form> (1,226)
free base

>  <CAS> (1,226)
1291074-87-7

>  <URL> (1,226)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1517

>  <Formula> (1,227)
C14H16ClF2N3S

>  <MolWeight> (1,227)
331.8117464

>  <Cat> (1,227)
S4926

>  <Name> (1,227)
(R)-Nepicastat HCl

>  <Synonyms> (1,227)
RS-25560-198 HCl

>  <Target> (1,227)
Hydroxylase

>  <Form> (1,227)
Hydrochloride

>  <CAS> (1,227)
195881-94-8

>  <URL> (1,227)
http://selleckchem.com/products/r-nepicastat-hcl.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/04092413262D

 30 30  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    4.9003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8496    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
1518

>  <Formula> (1,228)
C21H32N3O5P

>  <MolWeight> (1,228)
437.469641

>  <Cat> (1,228)
S4143

>  <Name> (1,228)
Pentoxyverine Citrate

>  <Synonyms> (1,228)
Carbetapentane Citrate

>  <Target> (1,228)
AChR

>  <Form> (1,228)
Citrate

>  <CAS> (1,228)
23142-01-0

>  <URL> (1,228)
http://selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,229)
1519

>  <Formula> (1,229)
C18H29ClN2O

>  <MolWeight> (1,229)
324.88866

>  <Cat> (1,229)
S4061

>  <Name> (1,229)
Levobupivacaine HCl

>  <Synonyms> (1,229)
(S)-(-)-Bupivacaine HCl

>  <Target> (1,229)
Sodium Channel

>  <Form> (1,229)
Hydrochloride

>  <CAS> (1,229)
27262-48-2

>  <URL> (1,229)
http://selleckchem.com/products/lvobupivacaine-hcl.html

$$$$
Ketorolac.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,230)
1520

>  <Formula> (1,230)
C15H13NO3

>  <MolWeight> (1,230)
255.26862

>  <Cat> (1,230)
S1646

>  <Name> (1,230)
Ketorolac

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
COX

>  <Form> (1,230)
free base

>  <CAS> (1,230)
74103-06-3

>  <URL> (1,230)
http://selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
WAY 100635 meleate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,231)
1522

>  <Formula> (1,231)
C29H38N4O6

>  <MolWeight> (1,231)
538.63522

>  <Cat> (1,231)
S2663

>  <Name> (1,231)
WAY-100635 Maleate

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
5-HT Receptor

>  <Form> (1,231)
Maleate

>  <CAS> (1,231)
1092679-51-0

>  <URL> (1,231)
http://selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,232)
1523

>  <Formula> (1,232)
C21H22Cl2FN5O

>  <MolWeight> (1,232)
450.3366832

>  <Cat> (1,232)
S1068

>  <Name> (1,232)
Crizotinib (PF-02341066)

>  <Synonyms> (1,232)
PF-02341066

>  <Target> (1,232)
ALK,Autophagy,c-Met,ROS1

>  <Form> (1,232)
free base

>  <CAS> (1,232)
877399-52-5

>  <URL> (1,232)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/04092413262D

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Eltrombopag (SB497115) Olamine

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SB-497115-GR, Revolade, Promacta,Promacta Olamine

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TpoR

>  <Form> (1,233)
diolamine

>  <CAS> (1,233)
496775-62-3

>  <URL> (1,233)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/04092413262D

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1525

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C25H22N4O4

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Eltrombopag

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SB-497115

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TpoR

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Free Base

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496775-61-2

>  <URL> (1,234)
http://selleckchem.com/products/eltrombopag.html

$$$$
S4002.cdx
csChFnd80/04092413262D

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C16H20F6N5O6P

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>  <Name> (1,235)
Sitagliptin phosphate monohydrate

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MK-0431

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DPP

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phosphate &monohydrate

>  <CAS> (1,235)
654671-77-9

>  <URL> (1,235)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S4503.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,236)
1530

>  <Formula> (1,236)
C18H32CaN2O10

>  <MolWeight> (1,236)
476.53208

>  <Cat> (1,236)
S4503

>  <Name> (1,236)
Calcium D-Panthotenate

>  <Synonyms> (1,236)
D-Pantothenic Acid Calcium

>  <Target> (1,236)
Vitamin

>  <Form> (1,236)
free base

>  <CAS> (1,236)
137-08-6

>  <URL> (1,236)
http://selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,237)
1531

>  <Formula> (1,237)
C32H34O10

>  <MolWeight> (1,237)
578.60636

>  <Cat> (1,237)
S2303

>  <Name> (1,237)
Gossypol Acetate

>  <Synonyms> (1,237)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (1,237)
Dehydrogenase

>  <Form> (1,237)
Acetate

>  <CAS> (1,237)
12542-36-8

>  <URL> (1,237)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,238)
1532

>  <Formula> (1,238)
C21H28Cl2N6O2

>  <MolWeight> (1,238)
467.39202

>  <Cat> (1,238)
S1096

>  <Name> (1,238)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
HDAC

>  <Form> (1,238)
Dihydrochloride

>  <CAS> (1,238)
875320-31-3

>  <URL> (1,238)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,239)
1533

>  <Formula> (1,239)
C27H27FN8O3

>  <MolWeight> (1,239)
530.5534832

>  <Cat> (1,239)
S1056

>  <Name> (1,239)
AC480 (BMS-599626)

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
EGFR,HER2

>  <Form> (1,239)
free base

>  <CAS> (1,239)
714971-09-2

>  <URL> (1,239)
http://selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04092413262D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1534

>  <Formula> (1,240)
C5H6N4OS

>  <MolWeight> (1,240)
170.19234

>  <Cat> (1,240)
S4504

>  <Name> (1,240)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
DNA/RNA Synthesis

>  <Form> (1,240)
free base

>  <CAS> (1,240)
6112-76-1

>  <URL> (1,240)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9105    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3354    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5478    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9727    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1851    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6941    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7635    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8268    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1559    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 18  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 19  2  0  0  0  0
 29 31  1  0  0  0  0
  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1535

>  <Formula> (1,241)
C22H18Cl2N8

>  <MolWeight> (1,241)
465.33792

>  <Cat> (1,241)
S1263

>  <Name> (1,241)
Laduviglusib (CHIR-99021)

>  <Synonyms> (1,241)
CT99021

>  <Target> (1,241)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (1,241)
free base

>  <CAS> (1,241)
252917-06-9

>  <URL> (1,241)
http://selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1536

>  <Formula> (1,242)
C21H20ClNO5

>  <MolWeight> (1,242)
401.8402

>  <Cat> (1,242)
S1230

>  <Name> (1,242)
Flavopiridol (L86-8275)

>  <Synonyms> (1,242)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (1,242)
Autophagy,CDK,HIV

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
146426-40-6

>  <URL> (1,242)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Acetazolamide.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1539

>  <Formula> (1,243)
C4H6N4O3S2

>  <MolWeight> (1,243)
222.24544

>  <Cat> (1,243)
S4506

>  <Name> (1,243)
Acetazolamide

>  <Synonyms> (1,243)
Diamox

>  <Target> (1,243)
Carbonic Anhydrase

>  <Form> (1,243)
free base

>  <CAS> (1,243)
59-66-5

>  <URL> (1,243)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,244)
1541

>  <Formula> (1,244)
C21H30O3

>  <MolWeight> (1,244)
330.4611

>  <Cat> (1,244)
S4507

>  <Name> (1,244)
17-Hydroxyprogesterone

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Estrogen/progestogen Receptor

>  <Form> (1,244)
free base

>  <CAS> (1,244)
68-96-2

>  <URL> (1,244)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C12H11N5

>  <MolWeight> (1,245)
225.24924

>  <Cat> (1,245)
S4511

>  <Name> (1,245)
6-Benzylaminopurine

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
ROS

>  <Form> (1,245)
free base

>  <CAS> (1,245)
1214-39-7

>  <URL> (1,245)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,246)
1546

>  <Formula> (1,246)
C17H15ClO4

>  <MolWeight> (1,246)
318.7516

>  <Cat> (1,246)
S4527

>  <Name> (1,246)
Fenofibric acid

>  <Synonyms> (1,246)
NSC 281318, Trilipix, FNF acid

>  <Target> (1,246)
PPAR

>  <Form> (1,246)
free base

>  <CAS> (1,246)
42017-89-0

>  <URL> (1,246)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,247)
1547

>  <Formula> (1,247)
C16H14O3

>  <MolWeight> (1,247)
254.28056

>  <Cat> (1,247)
S4526

>  <Name> (1,247)
Fenbufen

>  <Synonyms> (1,247)
Lederfen, CL-82204

>  <Target> (1,247)
COX

>  <Form> (1,247)
free base

>  <CAS> (1,247)
36330-85-5

>  <URL> (1,247)
http://selleckchem.com/products/fenbufen.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,248)
1548

>  <Formula> (1,248)
C20H19NO4

>  <MolWeight> (1,248)
337.36916

>  <Cat> (1,248)
S2857

>  <Name> (1,248)
(-)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (1,248)
C13737

>  <Target> (1,248)
NMDAR

>  <Form> (1,248)
maleate

>  <CAS> (1,248)
121917-57-5

>  <URL> (1,248)
http://selleckchem.com/products/--mk-801-maleate.html

$$$$
(-)-MK 801 maleate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,249)
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>  <Formula> (1,249)
C20H19NO4

>  <MolWeight> (1,249)
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>  <Cat> (1,249)
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>  <Name> (1,249)
(+)-Dizocilpine (MK 801) Maleate

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
NMDAR

>  <Form> (1,249)
maleate

>  <CAS> (1,249)
77086-22-7

>  <URL> (1,249)
http://selleckchem.com/products/mk-801-maleate.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/04092413262D

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    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1550

>  <Formula> (1,250)
C23H36N4O10S2

>  <MolWeight> (1,250)
592.68274

>  <Cat> (1,250)
S4007

>  <Name> (1,250)
Pentamidine isethionate

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
phosphatase

>  <Form> (1,250)
isethionate

>  <CAS> (1,250)
140-64-7

>  <URL> (1,250)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1551

>  <Formula> (1,251)
C17H18N3NaO3S

>  <MolWeight> (1,251)
367.39789

>  <Cat> (1,251)
S2233

>  <Name> (1,251)
Esomeprazole sodium

>  <Synonyms> (1,251)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (1,251)
ATPase

>  <Form> (1,251)
Sodium salt

>  <CAS> (1,251)
161796-78-7

>  <URL> (1,251)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/04092413262D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
1552

>  <Formula> (1,252)
C34H36MgN6O6S2

>  <MolWeight> (1,252)
713.12124

>  <Cat> (1,252)
S1743

>  <Name> (1,252)
Esomeprazole magnesium

>  <Synonyms> (1,252)
NEXIUM

>  <Target> (1,252)
ATPase,Proton Pump

>  <Form> (1,252)
Magnesium salt

>  <CAS> (1,252)
161973-10-0

>  <URL> (1,252)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1556

>  <Formula> (1,253)
C11H13N3O

>  <MolWeight> (1,253)
203.24042

>  <Cat> (1,253)
S4509

>  <Name> (1,253)
4-Aminoantipyrine

>  <Synonyms> (1,253)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (1,253)
COX

>  <Form> (1,253)
free base

>  <CAS> (1,253)
83-07-8

>  <URL> (1,253)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Bithionol.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
1564

>  <Formula> (1,254)
C12H6Cl4O2S

>  <MolWeight> (1,254)
356.05184

>  <Cat> (1,254)
S4552

>  <Name> (1,254)
Bithionol

>  <Synonyms> (1,254)
Actamer

>  <Target> (1,254)
cAMP

>  <Form> (1,254)
free base

>  <CAS> (1,254)
97-18-7

>  <URL> (1,254)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04092413262D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
1565

>  <Formula> (1,255)
CH7ClN4

>  <MolWeight> (1,255)
110.54608

>  <Cat> (1,255)
S4548

>  <Name> (1,255)
Aminoguanidine hydrochloride

>  <Synonyms> (1,255)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,255)
NOS

>  <Form> (1,255)
hydrochloride

>  <CAS> (1,255)
1937-19-5

>  <URL> (1,255)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,256)
1567

>  <Formula> (1,256)
C14H8O4

>  <MolWeight> (1,256)
240.21092

>  <Cat> (1,256)
S4561

>  <Name> (1,256)
Danthron

>  <Synonyms> (1,256)
chrysazin, Antrapurol

>  <Target> (1,256)
AMPK

>  <Form> (1,256)
free base

>  <CAS> (1,256)
117-10-2

>  <URL> (1,256)
http://selleckchem.com/products/danthron.html

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0702    3.6253    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7702    4.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3702    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728    4.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    2.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6427    3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7849    7.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    7.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    6.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7420    0.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1568

>  <Formula> (1,257)
C20H32ClNO

>  <MolWeight> (1,257)
337.92718

>  <Cat> (1,257)
S4542

>  <Name> (1,257)
Trihexyphenidyl hydrochloride

>  <Synonyms> (1,257)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,257)
AChR

>  <Form> (1,257)
hydrochloride

>  <CAS> (1,257)
52-49-3

>  <URL> (1,257)
http://selleckchem.com/products/trihexyphenidyl-hydrochloride.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1569

>  <Formula> (1,258)
C14H24Cl2N2O3

>  <MolWeight> (1,258)
339.25796

>  <Cat> (1,258)
S4543

>  <Name> (1,258)
Trimetazidine dihydrochloride

>  <Synonyms> (1,258)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,258)
FAO

>  <Form> (1,258)
Dihydrochloride

>  <CAS> (1,258)
13171-25-0

>  <URL> (1,258)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1570

>  <Formula> (1,259)
C16H14F2N3NaO4S

>  <MolWeight> (1,259)
405.3516364

>  <Cat> (1,259)
S4538

>  <Name> (1,259)
Pantoprazole sodium

>  <Synonyms> (1,259)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,259)
ATPase,Proton Pump

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
138786-67-1

>  <URL> (1,259)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
1571

>  <Formula> (1,260)
C7H6O3

>  <MolWeight> (1,260)
138.12074

>  <Cat> (1,260)
S4539

>  <Name> (1,260)
Salicylic acid

>  <Synonyms> (1,260)
2-Hydroxybenzoic acid

>  <Target> (1,260)
COX

>  <Form> (1,260)
free base

>  <CAS> (1,260)
69-72-7

>  <URL> (1,260)
http://selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1575

>  <Formula> (1,261)
C12H18O2

>  <MolWeight> (1,261)
194.27012

>  <Cat> (1,261)
S4571

>  <Name> (1,261)
Hexylresorcinol

>  <Synonyms> (1,261)
4-Hexylresorcinol

>  <Target> (1,261)
Tyrosinase

>  <Form> (1,261)
free base

>  <CAS> (1,261)
136-77-6

>  <URL> (1,261)
http://selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1576

>  <Formula> (1,262)
C22H28Cl2F3N3OS

>  <MolWeight> (1,262)
510.4434296

>  <Cat> (1,262)
S4569

>  <Name> (1,262)
Fluphenazine dihydrochloride

>  <Synonyms> (1,262)
Prolixin

>  <Target> (1,262)
Dopamine Receptor

>  <Form> (1,262)
dihydrochloride

>  <CAS> (1,262)
146-56-5

>  <URL> (1,262)
http://selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1583

>  <Formula> (1,263)
C10H16O

>  <MolWeight> (1,263)
152.23344

>  <Cat> (1,263)
S4516

>  <Name> (1,263)
(+)-Camphor

>  <Synonyms> (1,263)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (1,263)
Fungal,TRP Channel

>  <Form> (1,263)
free base

>  <CAS> (1,263)
464-49-3

>  <URL> (1,263)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1585

>  <Formula> (1,264)
C23H29ClO4

>  <MolWeight> (1,264)
404.92696

>  <Cat> (1,264)
S4593

>  <Name> (1,264)
Chlormadinone acetate

>  <Synonyms> (1,264)
Gestafortin

>  <Target> (1,264)
5-alpha Reductase,Androgen Receptor

>  <Form> (1,264)
free base

>  <CAS> (1,264)
302-22-7

>  <URL> (1,264)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1587

>  <Formula> (1,265)
C5H12O5

>  <MolWeight> (1,265)
152.14578

>  <Cat> (1,265)
S4546

>  <Name> (1,265)
Xylitol

>  <Synonyms> (1,265)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,265)
Autophagy

>  <Form> (1,265)
free base

>  <CAS> (1,265)
87-99-0

>  <URL> (1,265)
http://selleckchem.com/products/xylitol.html

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/04092413262D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    7.2724    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0636    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    5.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    8.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    8.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    6.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    8.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   10.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   11.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609   10.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   11.4570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4138   12.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   10.7487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2824    4.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7101    7.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112    6.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9225    7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0112    8.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8114    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6112    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0113    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7113    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8112    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112    4.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    1.4355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
 32 39  1  0  0  0  0
 28 30  1  0  0  0  0
 25 28  1  0  0  0  0
 12 24  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1589

>  <Formula> (1,266)
C36H42ClN3O6

>  <MolWeight> (1,266)
648.18818

>  <Cat> (1,266)
S4597

>  <Name> (1,266)
Lercanidipine hydrochloride

>  <Synonyms> (1,266)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,266)
Calcium Channel

>  <Form> (1,266)
hydrochloride

>  <CAS> (1,266)
132866-11-6

>  <URL> (1,266)
http://selleckchem.com/products/lercanidipine-hydrochloride.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,267)
1592

>  <Formula> (1,267)
C9H6N2O3

>  <MolWeight> (1,267)
190.15554

>  <Cat> (1,267)
S4591

>  <Name> (1,267)
Nitroxoline

>  <Synonyms> (1,267)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (1,267)
Cathepsin B,Cysteine Protease

>  <Form> (1,267)
free base

>  <CAS> (1,267)
4008-48-4

>  <URL> (1,267)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/04092413262D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1593

>  <Formula> (1,268)
C6H10N4

>  <MolWeight> (1,268)
138.1704

>  <Cat> (1,268)
S4587

>  <Name> (1,268)
Pentylenetetrazol

>  <Synonyms> (1,268)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,268)
GABA Receptor

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
54-95-5

>  <URL> (1,268)
http://selleckchem.com/products/pentylenetetrazol.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
1594

>  <Formula> (1,269)
C9H10ClNO2

>  <MolWeight> (1,269)
199.6342

>  <Cat> (1,269)
S4586

>  <Name> (1,269)
4-Chloro-DL-phenylalanine

>  <Synonyms> (1,269)
Fenclonine, PCPA, CP-10188

>  <Target> (1,269)
Hydroxylase

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
7424-00-2

>  <URL> (1,269)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
S4583 Butamben.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
1597

>  <Formula> (1,270)
C11H15NO2

>  <MolWeight> (1,270)
193.2423

>  <Cat> (1,270)
S4583

>  <Name> (1,270)
Butamben

>  <Synonyms> (1,270)
Butyl 4-aminobenzoate

>  <Target> (1,270)
Potassium Channel

>  <Form> (1,270)
free base

>  <CAS> (1,270)
94-25-7

>  <URL> (1,270)
http://selleckchem.com/products/butamben.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
1600

>  <Formula> (1,271)
C20H27ClN2O4

>  <MolWeight> (1,271)
394.89238

>  <Cat> (1,271)
S4619

>  <Name> (1,271)
Itopride hydrochloride

>  <Synonyms> (1,271)
Ganaton, HSR803

>  <Target> (1,271)
AChR

>  <Form> (1,271)
hydrochloride

>  <CAS> (1,271)
122892-31-3

>  <URL> (1,271)
http://selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/04092413262D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
1601

>  <Formula> (1,272)
C20H28Cl3N3O3

>  <MolWeight> (1,272)
464.81362

>  <Cat> (1,272)
S4589

>  <Name> (1,272)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (1,272)
dihydrochloride dihydrate

>  <CAS> (1,272)
6398-98-7

>  <URL> (1,272)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1602

>  <Formula> (1,273)
C19H21N3O

>  <MolWeight> (1,273)
307.38954

>  <Cat> (1,273)
S4625

>  <Name> (1,273)
Alcaftadine

>  <Synonyms> (1,273)
Lastacaft, R89674

>  <Target> (1,273)
Histamine Receptor

>  <Form> (1,273)
free base

>  <CAS> (1,273)
147084-10-4

>  <URL> (1,273)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1603

>  <Formula> (1,274)
C8H7ClN2O2S

>  <MolWeight> (1,274)
230.67138

>  <Cat> (1,274)
S4630

>  <Name> (1,274)
Diazoxide

>  <Synonyms> (1,274)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,274)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,274)
free base

>  <CAS> (1,274)
364-98-7

>  <URL> (1,274)
http://selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1604

>  <Formula> (1,275)
C23H21ClO3

>  <MolWeight> (1,275)
380.86404

>  <Cat> (1,275)
S4629

>  <Name> (1,275)
Chlorotrianisene

>  <Synonyms> (1,275)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,275)
Estrogen/progestogen Receptor

>  <Form> (1,275)
free base

>  <CAS> (1,275)
569-57-3

>  <URL> (1,275)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
1605

>  <Formula> (1,276)
C23H20N2O3S

>  <MolWeight> (1,276)
404.4815

>  <Cat> (1,276)
S4628

>  <Name> (1,276)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,276)
G-28315, NSC 75925

>  <Target> (1,276)
COX

>  <Form> (1,276)
free base

>  <CAS> (1,276)
57-96-5

>  <URL> (1,276)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.1838    2.1437    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6200    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    3.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852    2.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1606

>  <Formula> (1,277)
C7H11NO2

>  <MolWeight> (1,277)
141.16774

>  <Cat> (1,277)
S4626

>  <Name> (1,277)
Ethosuximide

>  <Synonyms> (1,277)
Zarontin

>  <Target> (1,277)
Calcium Channel

>  <Form> (1,277)
free base

>  <CAS> (1,277)
77-67-8

>  <URL> (1,277)
http://selleckchem.com/products/ethosuximide.html

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    8.3659    3.6529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
1607

>  <Formula> (1,278)
C17H20ClNO6S

>  <MolWeight> (1,278)
401.8618

>  <Cat> (1,278)
S4618

>  <Name> (1,278)
Fenoldopam mesylate

>  <Synonyms> (1,278)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,278)
Dopamine Receptor

>  <Form> (1,278)
mesylate

>  <CAS> (1,278)
67227-57-0

>  <URL> (1,278)
http://selleckchem.com/products/fenoldopam-mesylate.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
1608

>  <Formula> (1,279)
C17H14BrN3O2S

>  <MolWeight> (1,279)
404.28096

>  <Cat> (1,279)
S4640

>  <Name> (1,279)
Lesinurad

>  <Synonyms> (1,279)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,279)
OAT

>  <Form> (1,279)
free base

>  <CAS> (1,279)
878672-00-5

>  <URL> (1,279)
http://selleckchem.com/products/lesinurad.html

$$$$

csChFnd80/04092413262D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3904    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
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 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
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 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (1,280)
1609

>  <Formula> (1,280)
C42H50Cl2N2O3

>  <MolWeight> (1,280)
701.764

>  <Cat> (1,280)
S4635

>  <Name> (1,280)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (1,280)
Periactin hydrochloride, Peritol

>  <Target> (1,280)
5-HT Receptor,SETD

>  <Form> (1,280)
hydrochloride sesquihydrate

>  <CAS> (1,280)
41354-29-4

>  <URL> (1,280)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,281)
1612

>  <Formula> (1,281)
C18H20FN3O4R

>  <MolWeight> (1,281)
361.3675032

>  <Cat> (1,281)
S4604

>  <Name> (1,281)
Levofloxacin hydrate

>  <Synonyms> (1,281)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (1,281)
Topoisomerase

>  <Form> (1,281)
hydrate

>  <CAS> (1,281)
138199-71-0

>  <URL> (1,281)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
1613

>  <Formula> (1,282)
C7H6O5

>  <MolWeight> (1,282)
170.11954

>  <Cat> (1,282)
S4603

>  <Name> (1,282)
Gallic acid

>  <Synonyms> (1,282)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,282)
ROS

>  <Form> (1,282)
free base

>  <CAS> (1,282)
149-91-7

>  <URL> (1,282)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 10 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,283)
1614

>  <Formula> (1,283)
C13H8F2O3

>  <MolWeight> (1,283)
250.1976264

>  <Cat> (1,283)
S4609

>  <Name> (1,283)
Diflunisal

>  <Synonyms> (1,283)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (1,283)
COX

>  <Form> (1,283)
free base

>  <CAS> (1,283)
22494-42-4

>  <URL> (1,283)
http://selleckchem.com/products/diflunisal.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,284)
1615

>  <Formula> (1,284)
C22H30O

>  <MolWeight> (1,284)
310.473

>  <Cat> (1,284)
S4638

>  <Name> (1,284)
Desogestrel

>  <Synonyms> (1,284)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,284)
Estrogen/progestogen Receptor

>  <Form> (1,284)
free base

>  <CAS> (1,284)
54024-22-5

>  <URL> (1,284)
http://selleckchem.com/products/desogestrel.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
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 18 15  1  0  0  0  0
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 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1617

>  <Formula> (1,285)
C19H18N2O4S

>  <MolWeight> (1,285)
370.42222

>  <Cat> (1,285)
S4656

>  <Name> (1,285)
Parecoxib

>  <Synonyms> (1,285)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,285)
COX

>  <Form> (1,285)
free base

>  <CAS> (1,285)
198470-84-7

>  <URL> (1,285)
http://selleckchem.com/products/parecoxib.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/04092413262D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1620

>  <Formula> (1,286)
C20H37NaO7S

>  <MolWeight> (1,286)
444.55835

>  <Cat> (1,286)
S4588

>  <Name> (1,286)
Docusate Sodium

>  <Synonyms> (1,286)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,286)
Opioid Receptor

>  <Form> (1,286)
sodium salt

>  <CAS> (1,286)
577-11-7

>  <URL> (1,286)
http://selleckchem.com/products/docusate-sodium.html

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
 11  4  2  0  0  0  0
 13  4  1  0  0  0  0
  5  9  1  1  0  0  0
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 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
 17  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  2  0  0  0  0
 18 10  1  0  0  0  0
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 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1621

>  <Formula> (1,287)
C17H16N2O3

>  <MolWeight> (1,287)
296.32054

>  <Cat> (1,287)
S4657

>  <Name> (1,287)
Eslicarbazepine Acetate

>  <Synonyms> (1,287)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,287)
BACE,Sodium Channel

>  <Form> (1,287)
free base

>  <CAS> (1,287)
236395-14-5

>  <URL> (1,287)
http://selleckchem.com/products/eslicarbazepine-acetate.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1622

>  <Formula> (1,288)
C14H16N2

>  <MolWeight> (1,288)
212.29024

>  <Cat> (1,288)
S4650

>  <Name> (1,288)
Atipamezole

>  <Synonyms> (1,288)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,288)
Adrenergic Receptor

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
104054-27-5

>  <URL> (1,288)
http://selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
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 11  1  1  0  0  0  0
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 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
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 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1623

>  <Formula> (1,289)
C14H17ClN2

>  <MolWeight> (1,289)
248.75118

>  <Cat> (1,289)
S4649

>  <Name> (1,289)
Atipamezole hydrochloride

>  <Synonyms> (1,289)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,289)
Adrenergic Receptor

>  <Form> (1,289)
hydrochloride

>  <CAS> (1,289)
104075-48-1

>  <URL> (1,289)
http://selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5994    1.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9781    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
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 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1624

>  <Formula> (1,290)
C21H28BrNO3

>  <MolWeight> (1,290)
422.35592

>  <Cat> (1,290)
S4623

>  <Name> (1,290)
Methylbenactyzine Bromide

>  <Synonyms> (1,290)
Gastrimade, Noinarin, Paragone, Semulgin

>  <Target> (1,290)
AChR

>  <Form> (1,290)
bromide

>  <CAS> (1,290)
3166-62-9

>  <URL> (1,290)
http://selleckchem.com/products/methylbenactyzine-bromide.html

$$$$
S4679 Terazosin.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
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  7 11  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1632

>  <Formula> (1,291)
C19H26ClN5O4

>  <MolWeight> (1,291)
423.89384

>  <Cat> (1,291)
S4679

>  <Name> (1,291)
Terazosin HCl

>  <Synonyms> (1,291)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,291)
Adrenergic Receptor

>  <Form> (1,291)
hydrochloride

>  <CAS> (1,291)
63074-08-8

>  <URL> (1,291)
http://selleckchem.com/products/terazosin.html

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,292)
1633

>  <Formula> (1,292)
C27H40O4

>  <MolWeight> (1,292)
428.6041

>  <Cat> (1,292)
S4674

>  <Name> (1,292)
Hydroxyprogesterone caproate

>  <Synonyms> (1,292)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,292)
Estrogen/progestogen Receptor

>  <Form> (1,292)
free base

>  <CAS> (1,292)
630-56-8

>  <URL> (1,292)
http://selleckchem.com/products/hydroxyprogesterone-caproate.html

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,293)
1634

>  <Formula> (1,293)
C23H34N6O7S2

>  <MolWeight> (1,293)
570.68206

>  <Cat> (1,293)
S4683

>  <Name> (1,293)
Sildenafil Mesylate

>  <Synonyms> (1,293)
UK-92480 Mesylate

>  <Target> (1,293)
PDE

>  <Form> (1,293)
Mesylate

>  <CAS> (1,293)
1308285-21-3

>  <URL> (1,293)
http://selleckchem.com/products/sildenafil-mesylate.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,294)
1635

>  <Formula> (1,294)
C9H10Cl3N3O

>  <MolWeight> (1,294)
282.5542

>  <Cat> (1,294)
S4693

>  <Name> (1,294)
Guanfacine Hydrochloride

>  <Synonyms> (1,294)
Guanfacine, Tenex, Intuniv

>  <Target> (1,294)
Adrenergic Receptor

>  <Form> (1,294)
hydrochloride

>  <CAS> (1,294)
29110-48-3

>  <URL> (1,294)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,295)
1637

>  <Formula> (1,295)
C20H29N2NaO11S

>  <MolWeight> (1,295)
528.50583

>  <Cat> (1,295)
S4666

>  <Name> (1,295)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,295)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,295)
Serine Protease

>  <Form> (1,295)
sodium salt

>  <CAS> (1,295)
201677-61-4

>  <URL> (1,295)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/04092413262D

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   11.9567    2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7361    4.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1639

>  <Formula> (1,296)
C20H26ClNO2S2

>  <MolWeight> (1,296)
412.00894

>  <Cat> (1,296)
S4661

>  <Name> (1,296)
Tiagabine hydrochloride

>  <Synonyms> (1,296)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,296)
GABA Receptor

>  <Form> (1,296)
hydrochloride

>  <CAS> (1,296)
145821-59-6

>  <URL> (1,296)
http://selleckchem.com/products/tiagabine-hydrochloride.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1640

>  <Formula> (1,297)
C19H28BrNO3

>  <MolWeight> (1,297)
398.33452

>  <Cat> (1,297)
S4660

>  <Name> (1,297)
Glycopyrrolate

>  <Synonyms> (1,297)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,297)
AChR

>  <Form> (1,297)
bromide

>  <CAS> (1,297)
596-51-0

>  <URL> (1,297)
http://selleckchem.com/products/glycopyrrolate.html

$$$$
S4655 Sulpiride.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8458    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1642

>  <Formula> (1,298)
C15H23N3O4S

>  <MolWeight> (1,298)
341.42582

>  <Cat> (1,298)
S4655

>  <Name> (1,298)
Sulpiride

>  <Synonyms> (1,298)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,298)
Dopamine Receptor

>  <Form> (1,298)
free base

>  <CAS> (1,298)
15676-16-1

>  <URL> (1,298)
http://selleckchem.com/products/sulpiride.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1643

>  <Formula> (1,299)
C18H15ClN2O2S

>  <MolWeight> (1,299)
358.8419

>  <Cat> (1,299)
S4651

>  <Name> (1,299)
Etoricoxib

>  <Synonyms> (1,299)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,299)
COX

>  <Form> (1,299)
free base

>  <CAS> (1,299)
202409-33-4

>  <URL> (1,299)
http://selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (1,300)
1644

>  <Formula> (1,300)
C14H9N4NaO5R

>  <MolWeight> (1,300)
336.23483

>  <Cat> (1,300)
S4648

>  <Name> (1,300)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (1,300)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,300)
Calcium Channel

>  <Form> (1,300)
Sodium salt hemiheptahydrate

>  <CAS> (1,300)
24868-20-0

>  <URL> (1,300)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/04092413262D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,301)
1645

>  <Formula> (1,301)
C32H44O7

>  <MolWeight> (1,301)
540.68756

>  <Cat> (1,301)
S4646

>  <Name> (1,301)
Ciclesonide

>  <Synonyms> (1,301)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,301)
COVID-19,Glucocorticoid Receptor

>  <Form> (1,301)
free base

>  <CAS> (1,301)
126544-47-6

>  <URL> (1,301)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    5.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5888    3.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2832    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 21 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
1646

>  <Formula> (1,302)
C20H21ClFNO3S

>  <MolWeight> (1,302)
409.9020432

>  <Cat> (1,302)
S4637

>  <Name> (1,302)
Prasugrel Hydrochloride

>  <Synonyms> (1,302)
Prasugrel HCl, LY640315,PCR 4099 Hydrochloride

>  <Target> (1,302)
P2 Receptor

>  <Form> (1,302)
hydrochloride

>  <CAS> (1,302)
389574-19-0

>  <URL> (1,302)
http://selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1649

>  <Formula> (1,303)
C18H20N3NaO3S

>  <MolWeight> (1,303)
381.42447

>  <Cat> (1,303)
S4665

>  <Name> (1,303)
Rabeprazole sodium

>  <Synonyms> (1,303)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,303)
Proton Pump

>  <Form> (1,303)
sodium salt

>  <CAS> (1,303)
117976-90-6

>  <URL> (1,303)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1652

>  <Formula> (1,304)
C14H9ClF3NO2

>  <MolWeight> (1,304)
315.6749696

>  <Cat> (1,304)
S4685

>  <Name> (1,304)
Efavirenz

>  <Synonyms> (1,304)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,304)
Reverse Transcriptase

>  <Form> (1,304)
free base

>  <CAS> (1,304)
154598-52-4

>  <URL> (1,304)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/04092413262D

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    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
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 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,305)
1653

>  <Formula> (1,305)
C20H23ClN2O5

>  <MolWeight> (1,305)
406.86002

>  <Cat> (1,305)
S4696

>  <Name> (1,305)
CarbinoxaMine Maleate

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Histamine Receptor

>  <Form> (1,305)
maleate

>  <CAS> (1,305)
3505-38-2

>  <URL> (1,305)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1654

>  <Formula> (1,306)
C9H12ClNO2

>  <MolWeight> (1,306)
201.65008

>  <Cat> (1,306)
S4669

>  <Name> (1,306)
Benzocaine hydrochloride

>  <Synonyms> (1,306)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,306)
Sodium Channel

>  <Form> (1,306)
hydrochloride

>  <CAS> (1,306)
23239-88-5

>  <URL> (1,306)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1655

>  <Formula> (1,307)
C14H23ClN2O

>  <MolWeight> (1,307)
270.79822

>  <Cat> (1,307)
S4667

>  <Name> (1,307)
Lidocaine hydrochloride

>  <Synonyms> (1,307)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,307)
EGFR

>  <Form> (1,307)
hydrochloride

>  <CAS> (1,307)
73-78-9

>  <URL> (1,307)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1656

>  <Formula> (1,308)
C19H27NO3

>  <MolWeight> (1,308)
317.42258

>  <Cat> (1,308)
S1789

>  <Name> (1,308)
Tetrabenazine (Xenazine)

>  <Synonyms> (1,308)
Xenazine,Ro 1-9569

>  <Target> (1,308)
Dopamine Receptor

>  <Form> (1,308)
free base

>  <CAS> (1,308)
58-46-8

>  <URL> (1,308)
http://selleckchem.com/products/Tetrabenazine(Nitoman).html

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2943    5.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6788    5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020    7.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5517    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1904    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437    3.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  1  0  0  0
 16 25  2  0  0  0  0
 16 26  1  0  0  0  0
 20 27  1  6  0  0  0
  1 28  1  6  0  0  0
  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,309)
1657

>  <Formula> (1,309)
C24H40O4

>  <MolWeight> (1,309)
392.572

>  <Cat> (1,309)
S4689

>  <Name> (1,309)
Deoxycholic acid

>  <Synonyms> (1,309)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,309)
GPCR19

>  <Form> (1,309)
free base

>  <CAS> (1,309)
83-44-3

>  <URL> (1,309)
http://selleckchem.com/products/deoxycholic-acid.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1658

>  <Formula> (1,310)
C18H27N3O3

>  <MolWeight> (1,310)
333.42528

>  <Cat> (1,310)
S4697

>  <Name> (1,310)
Saxagliptin hydrate

>  <Synonyms> (1,310)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,310)
DPP

>  <Form> (1,310)
hydrate

>  <CAS> (1,310)
945667-22-1

>  <URL> (1,310)
http://selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,311)
1659

>  <Formula> (1,311)
C22H30N6ORS

>  <MolWeight> (1,311)
426.5782

>  <Cat> (1,311)
S4636

>  <Name> (1,311)
Teneligliptin hydrobromide

>  <Synonyms> (1,311)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,311)
DPP

>  <Form> (1,311)
hydrobromide

>  <CAS> (1,311)
906093-29-6

>  <URL> (1,311)
http://selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/04092413262D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 11 25  1  1  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1660

>  <Formula> (1,312)
C38H52N6O7

>  <MolWeight> (1,312)
704.85548

>  <Cat> (1,312)
S4662

>  <Name> (1,312)
Atazanavir

>  <Synonyms> (1,312)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,312)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (1,312)
free base

>  <CAS> (1,312)
198904-31-3

>  <URL> (1,312)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/04092413262D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 14  8  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 21  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
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 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,313)
1661

>  <Formula> (1,313)
C32H43N5O4

>  <MolWeight> (1,313)
561.71492

>  <Cat> (1,313)
S2754

>  <Name> (1,313)
Xevinapant (AT406)

>  <Synonyms> (1,313)
ARRY-334543, Debio1143, SM-406

>  <Target> (1,313)
E3 Ligase ,IAP

>  <Form> (1,313)
free base

>  <CAS> (1,313)
1071992-99-8

>  <URL> (1,313)
http://selleckchem.com/products/at-406.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/04092413262D

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Etonogestrel

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Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

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Estrogen/progestogen Receptor

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free base

>  <CAS> (1,314)
54048-10-1

>  <URL> (1,314)
http://selleckchem.com/products/etonogestrel.html

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S4727 Cinnarizine.cdx
csChFnd80/04092413262D

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1666

>  <Formula> (1,315)
C26H28N2

>  <MolWeight> (1,315)
368.51392

>  <Cat> (1,315)
S4727

>  <Name> (1,315)
Cinnarizine

>  <Synonyms> (1,315)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (1,315)
Calcium Channel

>  <Form> (1,315)
free base

>  <CAS> (1,315)
298-57-7

>  <URL> (1,315)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/04092413262D

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C34H24N6Na4O14S4

>  <MolWeight> (1,316)
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>  <Cat> (1,316)
S4716

>  <Name> (1,316)
Evans Blue

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>  <Target> (1,316)
GluR

>  <Form> (1,316)
sodium salt

>  <CAS> (1,316)
314-13-6

>  <URL> (1,316)
http://selleckchem.com/products/evans-blue.html

$$$$
S4711 Esculetin.cdx
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
1668

>  <Formula> (1,317)
C9H6O4

>  <MolWeight> (1,317)
178.14154

>  <Cat> (1,317)
S4711

>  <Name> (1,317)
Esculetin

>  <Synonyms> (1,317)
Cichorigenin, Aesculetin

>  <Target> (1,317)
Lipoxygenase

>  <Form> (1,317)
free base

>  <CAS> (1,317)
305-01-1

>  <URL> (1,317)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1669

>  <Formula> (1,318)
C10H7NO3

>  <MolWeight> (1,318)
189.16748

>  <Cat> (1,318)
S4719

>  <Name> (1,318)
Kynurenic acid

>  <Synonyms> (1,318)
Quinurenic acid, Kynurenate

>  <Target> (1,318)
NMDAR

>  <Form> (1,318)
free base

>  <CAS> (1,318)
492-27-3

>  <URL> (1,318)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/04092413262D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1670

>  <Formula> (1,319)
C17H14N2

>  <MolWeight> (1,319)
246.30646

>  <Cat> (1,319)
S4728

>  <Name> (1,319)
3,3'-Diindolylmethane

>  <Synonyms> (1,319)
DIM

>  <Target> (1,319)
Androgen Receptor

>  <Form> (1,319)
free base

>  <CAS> (1,319)
1968-05-4

>  <URL> (1,319)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1671

>  <Formula> (1,320)
C8H5NO2

>  <MolWeight> (1,320)
147.1308

>  <Cat> (1,320)
S4717

>  <Name> (1,320)
Isatin

>  <Synonyms> (1,320)
2,3-Indolinedione

>  <Target> (1,320)
MAO

>  <Form> (1,320)
free base

>  <CAS> (1,320)
91-56-5

>  <URL> (1,320)
http://selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1672

>  <Formula> (1,321)
C7H7NO

>  <MolWeight> (1,321)
121.13658

>  <Cat> (1,321)
S4715

>  <Name> (1,321)
Benzamide

>  <Target> (1,321)
PARP

>  <Form> (1,321)
free base

>  <CAS> (1,321)
55-21-0

>  <URL> (1,321)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1673

>  <Formula> (1,322)
C18H37NO2

>  <MolWeight> (1,322)
299.49188

>  <Cat> (1,322)
S4708

>  <Name> (1,322)
Palmitoylethanolamide

>  <Synonyms> (1,322)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,322)
PPAR

>  <Form> (1,322)
free base

>  <CAS> (1,322)
544-31-0

>  <URL> (1,322)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/04092413262D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1674

>  <Formula> (1,323)
C7H16INO2

>  <MolWeight> (1,323)
273.11191

>  <Cat> (1,323)
S4718

>  <Name> (1,323)
Acetylcholine iodide

>  <Synonyms> (1,323)
Acetylcolina

>  <Target> (1,323)
AChR

>  <Form> (1,323)
iodide salt

>  <CAS> (1,323)
2260-50-6

>  <URL> (1,323)
http://selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,324)
1675

>  <Formula> (1,324)
C10H20O

>  <MolWeight> (1,324)
156.2652

>  <Cat> (1,324)
S4714

>  <Name> (1,324)
(-)-Menthol

>  <Synonyms> (1,324)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (1,324)
TRP Channel

>  <Form> (1,324)
free base

>  <CAS> (1,324)
2216-51-5

>  <URL> (1,324)
http://selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/04092413262D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,325)
1676

>  <Formula> (1,325)
C23H30O3

>  <MolWeight> (1,325)
354.4825

>  <Cat> (1,325)
S4699

>  <Name> (1,325)
Etretinate

>  <Synonyms> (1,325)
Tegison, Ethyl etrinoate, Retinoid, Etretinato,Ro 10-9359

>  <Target> (1,325)
Retinoid Receptor

>  <Form> (1,325)
free base

>  <CAS> (1,325)
54350-48-0

>  <URL> (1,325)
http://selleckchem.com/products/etretinate.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1678

>  <Formula> (1,326)
C6H7NO2S

>  <MolWeight> (1,326)
157.19028

>  <Cat> (1,326)
S4725

>  <Name> (1,326)
Benzenesulfonamide

>  <Synonyms> (1,326)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (1,326)
Carbonic Anhydrase

>  <Form> (1,326)
free base

>  <CAS> (1,326)
98-10-2

>  <URL> (1,326)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1679

>  <Formula> (1,327)
C16H15F2N3O4S

>  <MolWeight> (1,327)
383.3698064

>  <Cat> (1,327)
S2105

>  <Name> (1,327)
Pantoprazole

>  <Synonyms> (1,327)
SKFSKF96022, BY-1023

>  <Target> (1,327)
ATPase,Proton Pump

>  <Form> (1,327)
free base

>  <CAS> (1,327)
102625-70-7

>  <URL> (1,327)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
1680

>  <Formula> (1,328)
C6H12O5

>  <MolWeight> (1,328)
164.15648

>  <Cat> (1,328)
S4701

>  <Name> (1,328)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (1,328)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (1,328)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (1,328)
free base

>  <CAS> (1,328)
154-17-6

>  <URL> (1,328)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1681

>  <Formula> (1,329)
C6H6N2O

>  <MolWeight> (1,329)
122.12464

>  <Cat> (1,329)
S4710

>  <Name> (1,329)
Picolinamide

>  <Synonyms> (1,329)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (1,329)
PARP

>  <Form> (1,329)
free base

>  <CAS> (1,329)
1452-77-3

>  <URL> (1,329)
http://selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
1682

>  <Formula> (1,330)
C15H14O6

>  <MolWeight> (1,330)
290.26806

>  <Cat> (1,330)
S4723

>  <Name> (1,330)
(-)Epicatechin

>  <Synonyms> (1,330)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,330)
Antioxidant

>  <Form> (1,330)
free base

>  <CAS> (1,330)
490-46-0

>  <URL> (1,330)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
1683

>  <Formula> (1,331)
C21H26ClN3OS

>  <MolWeight> (1,331)
403.96864

>  <Cat> (1,331)
S4731

>  <Name> (1,331)
Perphenazine

>  <Synonyms> (1,331)
Perphenazin, Trilafon, Etaperazine

>  <Target> (1,331)
Dopamine Receptor

>  <Form> (1,331)
free base

>  <CAS> (1,331)
58-39-9

>  <URL> (1,331)
http://selleckchem.com/products/perphenazine.html

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/04092413262D

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    2.4249    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9805    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1899    7.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7734    7.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7756    8.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9849    9.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1921    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9871   11.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9784    5.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6895    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2731    2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2753    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6917    3.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4780    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,332)
1684

>  <Formula> (1,332)
C28H32ClN3O8S

>  <MolWeight> (1,332)
606.08698

>  <Cat> (1,332)
S4631

>  <Name> (1,332)
Prochlorperazine dimaleate salt

>  <Synonyms> (1,332)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,332)
Dopamine Receptor

>  <Form> (1,332)
dimaleate

>  <CAS> (1,332)
84-02-6

>  <URL> (1,332)
http://selleckchem.com/products/prochlorperazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
1685

>  <Formula> (1,333)
C12H16ClN

>  <MolWeight> (1,333)
209.71514

>  <Cat> (1,333)
S4732

>  <Name> (1,333)
MPTP hydrochloride

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
Apoptosis related,Dopamine Receptor

>  <Form> (1,333)
hydrochloride

>  <CAS> (1,333)
23007-85-4

>  <URL> (1,333)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1686

>  <Formula> (1,334)
C19H20N4O

>  <MolWeight> (1,334)
320.3883

>  <Cat> (1,334)
S2741

>  <Name> (1,334)
Niraparib (MK-4827)

>  <Target> (1,334)
Apoptosis related,PARP

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
1038915-60-4

>  <URL> (1,334)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04092413262D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,335)
1687

>  <Formula> (1,335)
C36H30O16

>  <MolWeight> (1,335)
718.6138

>  <Cat> (1,335)
S4735

>  <Name> (1,335)
Salvianolic acid B

>  <Synonyms> (1,335)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (1,335)
Sirtuin

>  <Form> (1,335)
free base

>  <CAS> (1,335)
121521-90-2

>  <URL> (1,335)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/04092413262D

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   12.5294    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3791    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1688

>  <Formula> (1,336)
C16H20Cl2FN3O2

>  <MolWeight> (1,336)
376.2533032

>  <Cat> (1,336)
S4734

>  <Name> (1,336)
Retigabine 2HCl

>  <Synonyms> (1,336)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,336)
Potassium Channel

>  <Form> (1,336)
dihydrochloride

>  <CAS> (1,336)
150812-13-8

>  <URL> (1,336)
http://selleckchem.com/products/retigabine-2hcl.html

$$$$
S4733 Retigabine.cdx
csChFnd80/04092413262D

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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1690

>  <Formula> (1,337)
C16H18FN3O2

>  <MolWeight> (1,337)
303.3314232

>  <Cat> (1,337)
S4733

>  <Name> (1,337)
Retigabine

>  <Synonyms> (1,337)
D-23129, N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid

>  <Target> (1,337)
Potassium Channel

>  <Form> (1,337)
free base

>  <CAS> (1,337)
150812-12-7

>  <URL> (1,337)
http://selleckchem.com/products/retigabine.html

$$$$
S4736 Trapidil.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,338)
1691

>  <Formula> (1,338)
C10H15N5

>  <MolWeight> (1,338)
205.2596

>  <Cat> (1,338)
S4736

>  <Name> (1,338)
Trapidil

>  <Synonyms> (1,338)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,338)
PDGFR

>  <Form> (1,338)
free base

>  <CAS> (1,338)
15421-84-8

>  <URL> (1,338)
http://selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/04092413262D

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   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0  0  0  0
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 21 24  1  0  0  0  0
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 24 25  2  0  0  0  0
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 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,339)
1692

>  <Formula> (1,339)
C27H39NO3

>  <MolWeight> (1,339)
425.60346

>  <Cat> (1,339)
S4747

>  <Name> (1,339)
Jervine

>  <Synonyms> (1,339)
11-Ketocyclopamine

>  <Target> (1,339)
Hedgehog/Smoothened

>  <Form> (1,339)
free base

>  <CAS> (1,339)
469-59-0

>  <URL> (1,339)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,340)
1693

>  <Formula> (1,340)
C30H52O3

>  <MolWeight> (1,340)
460.73208

>  <Cat> (1,340)
S4746

>  <Name> (1,340)
(20S)-Protopanaxadiol

>  <Synonyms> (1,340)
20-Epiprotopanaxadiol

>  <Target> (1,340)
P-gp

>  <Form> (1,340)
free base

>  <CAS> (1,340)
30636-90-9

>  <URL> (1,340)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,341)
1694

>  <Formula> (1,341)
C14H12O4

>  <MolWeight> (1,341)
244.24268

>  <Cat> (1,341)
S4739

>  <Name> (1,341)
Oxyresveratrol

>  <Synonyms> (1,341)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (1,341)
Tyrosinase

>  <Form> (1,341)
free base

>  <CAS> (1,341)
29700-22-9

>  <URL> (1,341)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/04092413262D

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   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,342)
1695

>  <Formula> (1,342)
C27H34O11

>  <MolWeight> (1,342)
534.55226

>  <Cat> (1,342)
S4738

>  <Name> (1,342)
Arctiin

>  <Synonyms> (1,342)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,342)
AdipoR

>  <Form> (1,342)
free base

>  <CAS> (1,342)
20362-31-6

>  <URL> (1,342)
http://selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04092413262D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,343)
1696

>  <Formula> (1,343)
C11H6O3

>  <MolWeight> (1,343)
186.16354

>  <Cat> (1,343)
S4737

>  <Name> (1,343)
Psoralen

>  <Synonyms> (1,343)
Psoralene, Ficusin, Furocoumarin

>  <Target> (1,343)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (1,343)
free base

>  <CAS> (1,343)
66-97-7

>  <URL> (1,343)
http://selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/04092413262D

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    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,344)
1699

>  <Formula> (1,344)
C16H12O5

>  <MolWeight> (1,344)
284.26348

>  <Cat> (1,344)
S4743

>  <Name> (1,344)
Wogonin

>  <Synonyms> (1,344)
Vogonin

>  <Target> (1,344)
CDK,Transferase

>  <Form> (1,344)
free base

>  <CAS> (1,344)
632-85-9

>  <URL> (1,344)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1700

>  <Formula> (1,345)
C8H11N2NaO4S

>  <MolWeight> (1,345)
254.23871

>  <Cat> (1,345)
S4750

>  <Name> (1,345)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Antibiotics,Autophagy,Bacterial

>  <Form> (1,345)
sodium salt hyd

>  <CAS> (1,345)
6209-17-2

>  <URL> (1,345)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1701

>  <Formula> (1,346)
C20H22BrFN2O

>  <MolWeight> (1,346)
405.3038832

>  <Cat> (1,346)
S4749

>  <Name> (1,346)
Citalopram HBr

>  <Synonyms> (1,346)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,346)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,346)
hydrobromide

>  <CAS> (1,346)
59729-32-7

>  <URL> (1,346)
http://selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1702

>  <Formula> (1,347)
C18H24ClN3O3

>  <MolWeight> (1,347)
365.85446

>  <Cat> (1,347)
S4748

>  <Name> (1,347)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
5-HT Receptor

>  <Form> (1,347)
hydrochloride

>  <CAS> (1,347)
103639-04-9

>  <URL> (1,347)
http://selleckchem.com/products/ondansetron-hcl.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.0975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6416    2.1025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8583    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6109    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155    4.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4323    5.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508    5.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4208    6.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    6.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6426    1.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 16 18  1  0  0  0  0
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 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
  2 27  1  1  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,348)
1703

>  <Formula> (1,348)
C21H30O4

>  <MolWeight> (1,348)
346.4605

>  <Cat> (1,348)
S4752

>  <Name> (1,348)
Corticosterone (NSC-9705)

>  <Synonyms> (1,348)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (1,348)
Glucocorticoid Receptor

>  <Form> (1,348)
free base

>  <CAS> (1,348)
50-22-6

>  <URL> (1,348)
http://selleckchem.com/products/corticosterone.html

$$$$
S4751 Cisapride.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
1704

>  <Formula> (1,349)
C23H31ClFN3O5

>  <MolWeight> (1,349)
483.9607432

>  <Cat> (1,349)
S4751

>  <Name> (1,349)
Cisapride hydrate

>  <Synonyms> (1,349)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,349)
5-HT Receptor

>  <Form> (1,349)
hydrate

>  <CAS> (1,349)
260779-88-2

>  <URL> (1,349)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/04092413262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1705

>  <Formula> (1,350)
C20H28ClN3O6

>  <MolWeight> (1,350)
441.90582

>  <Cat> (1,350)
S2109

>  <Name> (1,350)
Imidapril HCl

>  <Synonyms> (1,350)
TA-6366

>  <Target> (1,350)
ACE,RAAS

>  <Form> (1,350)
Hydrochloride

>  <CAS> (1,350)
89396-94-1

>  <URL> (1,350)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/04092413262D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1707

>  <Formula> (1,351)
C28H30N2O8

>  <MolWeight> (1,351)
522.5464

>  <Cat> (1,351)
S3186

>  <Name> (1,351)
Azatadine dimaleate

>  <Synonyms> (1,351)
SCH10649,Azatadine Maleate

>  <Target> (1,351)
Histamine Receptor

>  <Form> (1,351)
Dimaleate

>  <CAS> (1,351)
3978-86-7

>  <URL> (1,351)
http://selleckchem.com/products/azatadine-dimaleate.html

$$$$
Stavudine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1710

>  <Formula> (1,352)
C10H12N2O4

>  <MolWeight> (1,352)
224.21328

>  <Cat> (1,352)
S1398

>  <Name> (1,352)
Stavudine (d4T)

>  <Synonyms> (1,352)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (1,352)
Reverse Transcriptase

>  <Form> (1,352)
free base

>  <CAS> (1,352)
3056-17-5

>  <URL> (1,352)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/04092413262D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
1711

>  <Formula> (1,353)
C30H31F3N8O

>  <MolWeight> (1,353)
576.6153496

>  <Cat> (1,353)
S1369

>  <Name> (1,353)
Bafetinib (INNO-406)

>  <Synonyms> (1,353)
NS-187

>  <Target> (1,353)
Bcr-Abl

>  <Form> (1,353)
free base

>  <CAS> (1,353)
859212-16-1

>  <URL> (1,353)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/04092413262D

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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
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 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
1713

>  <Formula> (1,354)
C37H42Cl2N2O6

>  <MolWeight> (1,354)
681.64518

>  <Cat> (1,354)
S3609

>  <Name> (1,354)
Berbamine dihydrochloride

>  <Synonyms> (1,354)
BA, BBM

>  <Target> (1,354)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (1,354)
dihydrochloride

>  <CAS> (1,354)
6078-17-7

>  <URL> (1,354)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,355)
1714

>  <Formula> (1,355)
C18H16O8

>  <MolWeight> (1,355)
360.31484

>  <Cat> (1,355)
S3612

>  <Name> (1,355)
Rosmarinic acid

>  <Synonyms> (1,355)
Rosemary acid

>  <Target> (1,355)
Complement System,I¦ÊB/IKK

>  <Form> (1,355)
free base

>  <CAS> (1,355)
20283-92-5

>  <URL> (1,355)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/04092413262D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,356)
1716

>  <Formula> (1,356)
C37H40N2O6

>  <MolWeight> (1,356)
608.7233

>  <Cat> (1,356)
S3606

>  <Name> (1,356)
Fangchinoline

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Reverse Transcriptase

>  <Form> (1,356)
free base

>  <CAS> (1,356)
33889-68-8

>  <URL> (1,356)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
1717

>  <Formula> (1,357)
C7H5ClO3

>  <MolWeight> (1,357)
172.5658

>  <Cat> (1,357)
S3691

>  <Name> (1,357)
4-Chlorosalicylic acid

>  <Synonyms> (1,357)
4-Chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid

>  <Target> (1,357)
Tyrosinase

>  <Form> (1,357)
free base

>  <CAS> (1,357)
5106-98-9

>  <URL> (1,357)
http://selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,358)
1718

>  <Formula> (1,358)
C6H7NO2

>  <MolWeight> (1,358)
125.12528

>  <Cat> (1,358)
S3692

>  <Name> (1,358)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Cysteine Protease,DUB

>  <Form> (1,358)
free base

>  <CAS> (1,358)
128-53-0

>  <URL> (1,358)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
1719

>  <Formula> (1,359)
C8H7BrO2

>  <MolWeight> (1,359)
215.04398

>  <Cat> (1,359)
S3696

>  <Name> (1,359)
PTP Inhibitor I

>  <Synonyms> (1,359)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (1,359)
phosphatase

>  <Form> (1,359)
free base

>  <CAS> (1,359)
2491-38-5

>  <URL> (1,359)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,360)
1720

>  <Formula> (1,360)
C7H11ClN2O2S

>  <MolWeight> (1,360)
222.69244

>  <Cat> (1,360)
S3697

>  <Name> (1,360)
Mafenide hydrochloride

>  <Synonyms> (1,360)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,360)
Carbonic Anhydrase

>  <Form> (1,360)
hydrochloride

>  <CAS> (1,360)
138-37-4

>  <URL> (1,360)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  2  1  0  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,361)
1723

>  <Formula> (1,361)
C20H26ClNO3

>  <MolWeight> (1,361)
363.87834

>  <Cat> (1,361)
S3701

>  <Name> (1,361)
Benactyzine hydrochloride

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
AChR

>  <Form> (1,361)
hydrochloride

>  <CAS> (1,361)
57-37-4

>  <URL> (1,361)
http://selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
1725

>  <Formula> (1,362)
C4H7NO2

>  <MolWeight> (1,362)
101.10388

>  <Cat> (1,362)
S3699

>  <Name> (1,362)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,362)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,362)
MLCK

>  <Form> (1,362)
free base

>  <CAS> (1,362)
57-71-6

>  <URL> (1,362)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
1726

>  <Formula> (1,363)
C15H10O3

>  <MolWeight> (1,363)
238.2381

>  <Cat> (1,363)
S3634

>  <Name> (1,363)
6-Hydroxyflavone (6-HF)

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
GABA Receptor

>  <Form> (1,363)
free base

>  <CAS> (1,363)
6665-83-4

>  <URL> (1,363)
http://selleckchem.com/products/6-hydroxyflavone-6-hf.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04092413262D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,364)
1727

>  <Formula> (1,364)
C48H78O19

>  <MolWeight> (1,364)
959.12152

>  <Cat> (1,364)
S3616

>  <Name> (1,364)
Asiaticoside

>  <Synonyms> (1,364)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,364)
ROS

>  <Form> (1,364)
free base

>  <CAS> (1,364)
16830-15-2

>  <URL> (1,364)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04092413262D

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    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,365)
1728

>  <Formula> (1,365)
C30H52O4

>  <MolWeight> (1,365)
476.73148

>  <Cat> (1,365)
S3617

>  <Name> (1,365)
(20S)-Protopanaxatriol

>  <Synonyms> (1,365)
g-PPT, 20(S)-APPT

>  <Target> (1,365)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (1,365)
free base

>  <CAS> (1,365)
34080-08-5

>  <URL> (1,365)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/04092413262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
1729

>  <Formula> (1,366)
C5H12N2S2

>  <MolWeight> (1,366)
164.29218

>  <Cat> (1,366)
S3633

>  <Name> (1,366)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,366)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (1,366)
NF-¦ÊB

>  <Form> (1,366)
ammonium salt

>  <CAS> (1,366)
5108-96-3

>  <URL> (1,366)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 17  2  0  0  0  0
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  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,367)
1733

>  <Formula> (1,367)
C15H18O2

>  <MolWeight> (1,367)
230.30222

>  <Cat> (1,367)
S3615

>  <Name> (1,367)
Dehydrocostus Lactone

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
I¦ÊB/IKK

>  <Form> (1,367)
free base

>  <CAS> (1,367)
477-43-0

>  <URL> (1,367)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1735

>  <Formula> (1,368)
C9H10O4

>  <MolWeight> (1,368)
182.1733

>  <Cat> (1,368)
S3630

>  <Name> (1,368)
Methyl Vanillate

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Wnt/beta-catenin

>  <Form> (1,368)
free base

>  <CAS> (1,368)
3943-74-6

>  <URL> (1,368)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
1736

>  <Formula> (1,369)
C10H13N5O3

>  <MolWeight> (1,369)
251.24192

>  <Cat> (1,369)
S3610

>  <Name> (1,369)
Cordycepin

>  <Synonyms> (1,369)
3'-Deoxyadenosine

>  <Target> (1,369)
MMP

>  <Form> (1,369)
free base

>  <CAS> (1,369)
73-03-0

>  <URL> (1,369)
http://selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,370)
1738

>  <Formula> (1,370)
C7H5NO4

>  <MolWeight> (1,370)
167.1189

>  <Cat> (1,370)
S3624

>  <Name> (1,370)
Quinolinic acid

>  <Synonyms> (1,370)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (1,370)
NMDAR

>  <Form> (1,370)
free base

>  <CAS> (1,370)
89-00-9

>  <URL> (1,370)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3625 Tyramine.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
1739

>  <Formula> (1,371)
C8H11NO

>  <MolWeight> (1,371)
137.17904

>  <Cat> (1,371)
S3625

>  <Name> (1,371)
Tyramine

>  <Synonyms> (1,371)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,371)
TAAR

>  <Form> (1,371)
free base

>  <CAS> (1,371)
51-67-2

>  <URL> (1,371)
http://selleckchem.com/products/tyramine.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1741

>  <Formula> (1,372)
C10H12N2

>  <MolWeight> (1,372)
160.21568

>  <Cat> (1,372)
S3627

>  <Name> (1,372)
Tryptamine

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
TAAR

>  <Form> (1,372)
free base

>  <CAS> (1,372)
61-54-1

>  <URL> (1,372)
http://selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/04092413262D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1742

>  <Formula> (1,373)
C8H18ClNO2

>  <MolWeight> (1,373)
195.68702

>  <Cat> (1,373)
S3684

>  <Name> (1,373)
Methacholine chloride

>  <Synonyms> (1,373)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,373)
AChR

>  <Form> (1,373)
chloride

>  <CAS> (1,373)
62-51-1

>  <URL> (1,373)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1743

>  <Formula> (1,374)
C5H8N2O2

>  <MolWeight> (1,374)
128.12922

>  <Cat> (1,374)
S3702

>  <Name> (1,374)
Dihydrothymine

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Nucleoside Analog/Antimetabolite

>  <Form> (1,374)
free base

>  <CAS> (1,374)
696-04-8

>  <URL> (1,374)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
1750

>  <Formula> (1,375)
C11H8O3

>  <MolWeight> (1,375)
188.17942

>  <Cat> (1,375)
S3661

>  <Name> (1,375)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
PKC

>  <Form> (1,375)
free base

>  <CAS> (1,375)
2348-82-5

>  <URL> (1,375)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04092413262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
1751

>  <Formula> (1,376)
C3H5NO4

>  <MolWeight> (1,376)
119.0761

>  <Cat> (1,376)
S3652

>  <Name> (1,376)
3-Nitropropionic acid

>  <Synonyms> (1,376)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (1,376)
Dehydrogenase

>  <Form> (1,376)
free base

>  <CAS> (1,376)
504-88-1

>  <URL> (1,376)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3674 Levamlodipine.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6198    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053    2.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9910    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8594    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8341    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  2  0  0  0  0
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  4  2  2  0  0  0  0
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  3  9  1  6  0  0  0
 13  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
 16  5  1  0  0  0  0
 12  7  2  0  0  0  0
 14  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 19  9  2  0  0  0  0
 17 10  1  0  0  0  0
 21 10  2  0  0  0  0
 20 13  1  0  0  0  0
 25 14  1  0  0  0  0
 23 15  1  0  0  0  0
 18 22  1  0  0  0  0
 26 19  1  0  0  0  0
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 28 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,377)
1754

>  <Formula> (1,377)
C20H25ClN2O5

>  <MolWeight> (1,377)
408.8759

>  <Cat> (1,377)
S3674

>  <Name> (1,377)
Levamlodipine

>  <Synonyms> (1,377)
S-amlodipine

>  <Target> (1,377)
Calcium Channel

>  <Form> (1,377)
free base

>  <CAS> (1,377)
103129-82-4

>  <URL> (1,377)
http://selleckchem.com/products/levamlodipine.html

$$$$
S3665 Trolox.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,378)
1755

>  <Formula> (1,378)
C14H18O4

>  <MolWeight> (1,378)
250.29032

>  <Cat> (1,378)
S3665

>  <Name> (1,378)
Trolox

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Vitamin

>  <Form> (1,378)
free base

>  <CAS> (1,378)
53188-07-1

>  <URL> (1,378)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
1756

>  <Formula> (1,379)
C19H22ClNO

>  <MolWeight> (1,379)
315.83708

>  <Cat> (1,379)
S3120

>  <Name> (1,379)
Doxepin HCl

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Histamine Receptor

>  <Form> (1,379)
hydrochloride

>  <CAS> (1,379)
1229-29-4

>  <URL> (1,379)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
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 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
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  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,380)
1757

>  <Formula> (1,380)
C15H18ClN3O

>  <MolWeight> (1,380)
291.77592

>  <Cat> (1,380)
S3660

>  <Name> (1,380)
Uniconazole (S 3307D)

>  <Synonyms> (1,380)
XE 1019D

>  <Target> (1,380)
P450 (e.g. CYP17)

>  <Form> (1,380)
free base

>  <CAS> (1,380)
83657-22-1

>  <URL> (1,380)
http://selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,381)
1758

>  <Formula> (1,381)
C11H14ClN

>  <MolWeight> (1,381)
195.68856

>  <Cat> (1,381)
S3690

>  <Name> (1,381)
Pargyline hydrochloride

>  <Synonyms> (1,381)
Pargylamine hydrochloride

>  <Target> (1,381)
MAO

>  <Form> (1,381)
hydrochloride

>  <CAS> (1,381)
306-07-0

>  <URL> (1,381)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
1760

>  <Formula> (1,382)
C4H6N4O

>  <MolWeight> (1,382)
126.11664

>  <Cat> (1,382)
S3688

>  <Name> (1,382)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (1,382)
DAHP

>  <Target> (1,382)
GTPCH

>  <Form> (1,382)
free base

>  <CAS> (1,382)
56-06-4

>  <URL> (1,382)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,383)
1762

>  <Formula> (1,383)
C25H32O2

>  <MolWeight> (1,383)
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>  <Cat> (1,383)
S3671

>  <Name> (1,383)
Quinestrol

>  <Synonyms> (1,383)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,383)
Estrogen/progestogen Receptor

>  <Form> (1,383)
free base

>  <CAS> (1,383)
152-43-2

>  <URL> (1,383)
http://selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,384)
1765

>  <Formula> (1,384)
C38H50N6O9S

>  <MolWeight> (1,384)
766.9034

>  <Cat> (1,384)
S3728

>  <Name> (1,384)
Grazoprevir

>  <Synonyms> (1,384)
MK5172

>  <Target> (1,384)
HCV Protease

>  <Form> (1,384)
free base

>  <CAS> (1,384)
1350514-68-9

>  <URL> (1,384)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,385)
1766

>  <Formula> (1,385)
C19H16N2O2S2

>  <MolWeight> (1,385)
368.47254

>  <Cat> (1,385)
S3725

>  <Name> (1,385)
ELR-510444

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Microtubule Associated

>  <Form> (1,385)
free base

>  <CAS> (1,385)
1233948-35-0

>  <URL> (1,385)
http://selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,386)
1767

>  <Formula> (1,386)
C9H12Cl2N4O2

>  <MolWeight> (1,386)
279.12318

>  <Cat> (1,386)
S3731

>  <Name> (1,386)
Tipiracil hydrochloride

>  <Synonyms> (1,386)
MA-1 hydrochloride

>  <Target> (1,386)
Phosphorylase,Thymidylate Synthase

>  <Form> (1,386)
hydrochloride

>  <CAS> (1,386)
183204-72-0

>  <URL> (1,386)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,387)
1768

>  <Formula> (1,387)
C22H32O3

>  <MolWeight> (1,387)
344.48768

>  <Cat> (1,387)
S3635

>  <Name> (1,387)
Medroxyprogesterone

>  <Synonyms> (1,387)
MP

>  <Target> (1,387)
Estrogen/progestogen Receptor

>  <Form> (1,387)
free base

>  <CAS> (1,387)
520-85-4

>  <URL> (1,387)
http://selleckchem.com/products/medroxyprogesterone.html

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/04092413262D

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    2.4273    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0024    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,388)
1772

>  <Formula> (1,388)
C11H18ClNO

>  <MolWeight> (1,388)
215.71972

>  <Cat> (1,388)
S3640

>  <Name> (1,388)
Methoxyphenamine Hydrochloride

>  <Synonyms> (1,388)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,388)
Adrenergic Receptor

>  <Form> (1,388)
hydrochloride

>  <CAS> (1,388)
5588-10-3

>  <URL> (1,388)
http://selleckchem.com/products/methoxyphenamine-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,389)
1773

>  <Formula> (1,389)
C13H11NO3

>  <MolWeight> (1,389)
229.23134

>  <Cat> (1,389)
S3641

>  <Name> (1,389)
Osalmid

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
DNA/RNA Synthesis,RNR

>  <Form> (1,389)
free base

>  <CAS> (1,389)
526-18-1

>  <URL> (1,389)
http://selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,390)
1775

>  <Formula> (1,390)
C9H14N2O4S

>  <MolWeight> (1,390)
246.28346

>  <Cat> (1,390)
S3647

>  <Name> (1,390)
Mafenide Acetate

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Carbonic Anhydrase

>  <Form> (1,390)
acetate

>  <CAS> (1,390)
13009-99-9

>  <URL> (1,390)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,391)
1778

>  <Formula> (1,391)
C44H49Cl2NO7

>  <MolWeight> (1,391)
774.76836

>  <Cat> (1,391)
S3727

>  <Name> (1,391)
Vilanterol Trifenate

>  <Synonyms> (1,391)
GW642444M Trifenate

>  <Target> (1,391)
Adrenergic Receptor

>  <Form> (1,391)
trifenatate

>  <CAS> (1,391)
503070-58-4

>  <URL> (1,391)
http://selleckchem.com/products/vilanterol-trifenate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/04092413262D

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   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,392)
1780

>  <Formula> (1,392)
C16H18N4O2

>  <MolWeight> (1,392)
298.33972

>  <Cat> (1,392)
S3656

>  <Name> (1,392)
Piribedil

>  <Synonyms> (1,392)
Trivastal, Trivastan

>  <Target> (1,392)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (1,392)
free base

>  <CAS> (1,392)
3605-01-4

>  <URL> (1,392)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  7 12  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
1781

>  <Formula> (1,393)
C22H32O2

>  <MolWeight> (1,393)
328.48828

>  <Cat> (1,393)
S3657

>  <Name> (1,393)
Promestriene

>  <Synonyms> (1,393)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,393)
Estrogen/progestogen Receptor

>  <Form> (1,393)
free base

>  <CAS> (1,393)
39219-28-8

>  <URL> (1,393)
http://selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,394)
1782

>  <Formula> (1,394)
C12H11N5O

>  <MolWeight> (1,394)
241.24864

>  <Cat> (1,394)
S3658

>  <Name> (1,394)
O6-Benzylguanine

>  <Synonyms> (1,394)
O6-BG

>  <Target> (1,394)
DNA alkylator

>  <Form> (1,394)
free base

>  <CAS> (1,394)
19916-73-5

>  <URL> (1,394)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3663 Afloqualone.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0865    2.8372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,395)
1784

>  <Formula> (1,395)
C16H14FN3O

>  <MolWeight> (1,395)
283.3002632

>  <Cat> (1,395)
S3663

>  <Name> (1,395)
Afloqualone

>  <Synonyms> (1,395)
HQ-495

>  <Target> (1,395)
GABA Receptor

>  <Form> (1,395)
free base

>  <CAS> (1,395)
56287-74-2

>  <URL> (1,395)
http://selleckchem.com/products/afloqualone.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,396)
1785

>  <Formula> (1,396)
C15H14N4O2S

>  <MolWeight> (1,396)
314.36226

>  <Cat> (1,396)
S3673

>  <Name> (1,396)
Sulfaphenazole

>  <Synonyms> (1,396)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,396)
P450 (e.g. CYP17)

>  <Form> (1,396)
free base

>  <CAS> (1,396)
526-08-9

>  <URL> (1,396)
http://selleckchem.com/products/sulfaphenazole.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04092413262D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,397)
1790

>  <Formula> (1,397)
C7H22Cl3N3

>  <MolWeight> (1,397)
254.62868

>  <Cat> (1,397)
S3653

>  <Name> (1,397)
Spermidine trihydrochloride

>  <Synonyms> (1,397)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,397)
Autophagy,NMDAR

>  <Form> (1,397)
trihydrochloride

>  <CAS> (1,397)
334-50-9

>  <URL> (1,397)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5533    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
  3 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
 26 40  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,398)
1792

>  <Formula> (1,398)
C29H24Cl2N2O7S

>  <MolWeight> (1,398)
615.48106

>  <Cat> (1,398)
S3714

>  <Name> (1,398)
Lifitegrast

>  <Synonyms> (1,398)
SAR1118,SHP-606

>  <Target> (1,398)
Integrin

>  <Form> (1,398)
free base

>  <CAS> (1,398)
1025967-78-5

>  <URL> (1,398)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  3  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,399)
1793

>  <Formula> (1,399)
C13H8N6

>  <MolWeight> (1,399)
248.24282

>  <Cat> (1,399)
S3719

>  <Name> (1,399)
Topiroxostat

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
P450 (e.g. CYP17),Xanthine Oxidase

>  <Form> (1,399)
free base

>  <CAS> (1,399)
577778-58-6

>  <URL> (1,399)
http://selleckchem.com/products/topiroxostat.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
1794

>  <Formula> (1,400)
C22H24O4S

>  <MolWeight> (1,400)
384.48856

>  <Cat> (1,400)
S3720

>  <Name> (1,400)
Elafibranor

>  <Synonyms> (1,400)
GFT505

>  <Target> (1,400)
PPAR

>  <Form> (1,400)
free base

>  <CAS> (1,400)
923978-27-2

>  <URL> (1,400)
http://selleckchem.com/products/elafibranor.html

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478    3.0041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2402    0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    5.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1977    2.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    4.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256    3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4273    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
1796

>  <Formula> (1,401)
C17H18ClN3O

>  <MolWeight> (1,401)
315.79732

>  <Cat> (1,401)
S3723

>  <Name> (1,401)
Ramosetron Hydrochloride

>  <Synonyms> (1,401)
YM-060

>  <Target> (1,401)
5-HT Receptor

>  <Form> (1,401)
hydrochloride

>  <CAS> (1,401)
132907-72-3

>  <URL> (1,401)
http://selleckchem.com/products/ramosetron-hydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04092413262D

 65 73  0  0  0  0  0  0  0  0999 V2000
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    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,402)
1797

>  <Formula> (1,402)
C49H54N8O8

>  <MolWeight> (1,402)
883.00186

>  <Cat> (1,402)
S3724

>  <Name> (1,402)
Velpatasvir

>  <Synonyms> (1,402)
GS-5816,VEL

>  <Target> (1,402)
COVID-19,HCV Protease

>  <Form> (1,402)
free base

>  <CAS> (1,402)
1377049-84-7

>  <URL> (1,402)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,403)
1798

>  <Formula> (1,403)
C29H34BrNO2

>  <MolWeight> (1,403)
508.48976

>  <Cat> (1,403)
S3735

>  <Name> (1,403)
Umeclidinium bromide

>  <Synonyms> (1,403)
GSK573719A

>  <Target> (1,403)
AChR

>  <Form> (1,403)
bromide

>  <CAS> (1,403)
869113-09-7

>  <URL> (1,403)
http://selleckchem.com/products/umeclidinium-bromide.html

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,404)
1801

>  <Formula> (1,404)
C10H15NO5S

>  <MolWeight> (1,404)
261.2948

>  <Cat> (1,404)
S3682

>  <Name> (1,404)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Synonyms> (1,404)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (1,404)
Calcium Channel

>  <Form> (1,404)
methanesulfonate

>  <CAS> (1,404)
886-86-2

>  <URL> (1,404)
http://selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/04092413262D

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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,405)
1803

>  <Formula> (1,405)
C24H32ClNO6

>  <MolWeight> (1,405)
465.96698

>  <Cat> (1,405)
S3706

>  <Name> (1,405)
Sarpogrelate hydrochloride

>  <Synonyms> (1,405)
MCI-9042

>  <Target> (1,405)
5-HT Receptor

>  <Form> (1,405)
hydrochloride

>  <CAS> (1,405)
135159-51-2

>  <URL> (1,405)
http://selleckchem.com/products/sarpogrelate-hydrochloride.html

$$$$
S3716 Flibanserin.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,406)
1807

>  <Formula> (1,406)
C20H21F3N4O

>  <MolWeight> (1,406)
390.4021496

>  <Cat> (1,406)
S3716

>  <Name> (1,406)
Flibanserin

>  <Synonyms> (1,406)
BIMT-17, BIMT-17-BS

>  <Target> (1,406)
5-HT Receptor

>  <Form> (1,406)
free base

>  <CAS> (1,406)
167933-07-5

>  <URL> (1,406)
http://selleckchem.com/products/flibanserin.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,407)
1808

>  <Formula> (1,407)
C27H40O3

>  <MolWeight> (1,407)
412.6047

>  <Cat> (1,407)
S3739

>  <Name> (1,407)
Calcipotriene

>  <Synonyms> (1,407)
Calcipotriol, MC903

>  <Target> (1,407)
Vitamin

>  <Form> (1,407)
free base

>  <CAS> (1,407)
112965-21-6

>  <URL> (1,407)
http://selleckchem.com/products/calcipotriene.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04092413262D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,408)
1811

>  <Formula> (1,408)
C27H45N5O5

>  <MolWeight> (1,408)
519.6767

>  <Cat> (1,408)
S3733

>  <Name> (1,408)
Boceprevir

>  <Synonyms> (1,408)
EBP 520, SCH 503034

>  <Target> (1,408)
COVID-19,HCV Protease

>  <Form> (1,408)
free base

>  <CAS> (1,408)
394730-60-0

>  <URL> (1,408)
http://selleckchem.com/products/boceprevir.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/04092413262D

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   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
1813

>  <Formula> (1,409)
C16H17ClN2O4S

>  <MolWeight> (1,409)
368.83518

>  <Cat> (1,409)
S3680

>  <Name> (1,409)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
NLRP3

>  <Form> (1,409)
free base

>  <CAS> (1,409)
16673-34-0

>  <URL> (1,409)
http://selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3628 BHQ.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1815

>  <Formula> (1,410)
C14H22O2

>  <MolWeight> (1,410)
222.32328

>  <Cat> (1,410)
S3628

>  <Name> (1,410)
BHQ

>  <Synonyms> (1,410)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (1,410)
ADC Cytotoxin,ATPase

>  <Form> (1,410)
free base

>  <CAS> (1,410)
88-58-4

>  <URL> (1,410)
http://selleckchem.com/products/bhq.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3627    2.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5056    2.1006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
1817

>  <Formula> (1,411)
C15H10I4NNaO4

>  <MolWeight> (1,411)
798.85185

>  <Cat> (1,411)
S3747

>  <Name> (1,411)
Levothyroxine sodium

>  <Synonyms> (1,411)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,411)
THR

>  <Form> (1,411)
sodium salt

>  <CAS> (1,411)
55-03-8

>  <URL> (1,411)
http://selleckchem.com/products/levothyroxine-sodium.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,412)
1820

>  <Formula> (1,412)
C13H14N2R2

>  <MolWeight> (1,412)
198.26366

>  <Cat> (1,412)
S3639

>  <Name> (1,412)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,412)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,412)
AChR,HNMT

>  <Form> (1,412)
hydrochloride hydrate

>  <CAS> (1,412)
206658-92-6

>  <URL> (1,412)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/04092413262D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 11 16  2  0  0  0  0
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 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
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 49 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,413)
1821

>  <Formula> (1,413)
C40H54N4O10S

>  <MolWeight> (1,413)
782.94256

>  <Cat> (1,413)
S3751

>  <Name> (1,413)
Quinidine hemisulfate hydrate

>  <Synonyms> (1,413)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,413)
Sodium Channel

>  <Form> (1,413)
hemisulfate hydrate

>  <CAS> (1,413)
6591-63-5

>  <URL> (1,413)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
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 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,414)
1823

>  <Formula> (1,414)
C22H25NO6

>  <MolWeight> (1,414)
399.437

>  <Cat> (1,414)
S2284

>  <Name> (1,414)
Colchicine (NSC 757)

>  <Synonyms> (1,414)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (1,414)
Microtubule Associated

>  <Form> (1,414)
free base

>  <CAS> (1,414)
64-86-8

>  <URL> (1,414)
http://selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
1824

>  <Formula> (1,415)
C19H22N2O

>  <MolWeight> (1,415)
294.39078

>  <Cat> (1,415)
S2283

>  <Name> (1,415)
Cinchonine(LA40221)

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
5-alpha Reductase

>  <Form> (1,415)
free base

>  <CAS> (1,415)
118-10-5

>  <URL> (1,415)
http://selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
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  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1826

>  <Formula> (1,416)
C19H18N4O2S

>  <MolWeight> (1,416)
366.43682

>  <Cat> (1,416)
S3666

>  <Name> (1,416)
Ilaprazole

>  <Synonyms> (1,416)
IY-81149

>  <Target> (1,416)
ATPase,Proton Pump

>  <Form> (1,416)
free base

>  <CAS> (1,416)
172152-36-2

>  <URL> (1,416)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1827

>  <Formula> (1,417)
C9H9BrO2

>  <MolWeight> (1,417)
229.07056

>  <Cat> (1,417)
S3678

>  <Name> (1,417)
PTP Inhibitor II

>  <Synonyms> (1,417)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (1,417)
phosphatase

>  <Form> (1,417)
free base

>  <CAS> (1,417)
2632-13-5

>  <URL> (1,417)
http://selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3643 Amitraz.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1828

>  <Formula> (1,418)
C19H23N3

>  <MolWeight> (1,418)
293.40602

>  <Cat> (1,418)
S3643

>  <Name> (1,418)
Amitraz

>  <Synonyms> (1,418)
NSC 324552

>  <Target> (1,418)
Adrenergic Receptor

>  <Form> (1,418)
free base

>  <CAS> (1,418)
33089-61-1

>  <URL> (1,418)
http://selleckchem.com/products/amitraz.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2831    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
1834

>  <Formula> (1,419)
C15H14O3

>  <MolWeight> (1,419)
242.26986

>  <Cat> (1,419)
S3939

>  <Name> (1,419)
4'-Methoxyresveratrol

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
NF-¦ÊB,NLRP3

>  <Form> (1,419)
free base

>  <CAS> (1,419)
33626-08-3

>  <URL> (1,419)
http://selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
1835

>  <Formula> (1,420)
C16H16O4

>  <MolWeight> (1,420)
272.29584

>  <Cat> (1,420)
S3940

>  <Name> (1,420)
3'-Hydroxypterostilbene

>  <Synonyms> (1,420)
3'-HPT

>  <Target> (1,420)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (1,420)
free base

>  <CAS> (1,420)
475231-21-1

>  <URL> (1,420)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
1836

>  <Formula> (1,421)
C15H12O4

>  <MolWeight> (1,421)
256.25338

>  <Cat> (1,421)
S3941

>  <Name> (1,421)
Pinocembrin

>  <Synonyms> (1,421)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (1,421)
ADC Cytotoxin,Anti-infection

>  <Form> (1,421)
free base

>  <CAS> (1,421)
480-39-7

>  <URL> (1,421)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,422)
1837

>  <Formula> (1,422)
C16H14O4

>  <MolWeight> (1,422)
270.27996

>  <Cat> (1,422)
S3867

>  <Name> (1,422)
(E)-Cardamonin

>  <Synonyms> (1,422)
Alpinetin chalcone, cardamomin

>  <Target> (1,422)
NF-¦ÊB,TRP Channel

>  <Form> (1,422)
free base

>  <CAS> (1,422)
19309-14-9

>  <URL> (1,422)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1838

>  <Formula> (1,423)
C11H12O5

>  <MolWeight> (1,423)
224.20998

>  <Cat> (1,423)
S3981

>  <Name> (1,423)
Sinapinic Acid

>  <Synonyms> (1,423)
Sinapic acid

>  <Target> (1,423)
ACE,HDAC

>  <Form> (1,423)
free base

>  <CAS> (1,423)
530-59-6

>  <URL> (1,423)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1840

>  <Formula> (1,424)
C18H22O4

>  <MolWeight> (1,424)
302.36488

>  <Cat> (1,424)
S3984

>  <Name> (1,424)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (1,424)
free base

>  <CAS> (1,424)
500-38-9

>  <URL> (1,424)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
1841

>  <Formula> (1,425)
C10H18O

>  <MolWeight> (1,425)
154.24932

>  <Cat> (1,425)
S3959

>  <Name> (1,425)
(+)-Borneol

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
GABA Receptor

>  <Form> (1,425)
free base

>  <CAS> (1,425)
464-43-7

>  <URL> (1,425)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811    1.1620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
1843

>  <Formula> (1,426)
C16H18ClNO3

>  <MolWeight> (1,426)
307.77202

>  <Cat> (1,426)
S3960

>  <Name> (1,426)
Higenamine hydrochloride

>  <Synonyms> (1,426)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (1,426)
Adrenergic Receptor

>  <Form> (1,426)
hydrochloride

>  <CAS> (1,426)
11041-94-4

>  <URL> (1,426)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (1,427)
1844

>  <Formula> (1,427)
C6H13NO4

>  <MolWeight> (1,427)
163.17172

>  <Cat> (1,427)
S3839

>  <Name> (1,427)
1-Deoxynojirimycin

>  <Synonyms> (1,427)
duvoglustat, moranolin

>  <Target> (1,427)
Carbohydrate Metabolism

>  <Form> (1,427)
free base

>  <CAS> (1,427)
19130-96-2

>  <URL> (1,427)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
1847

>  <Formula> (1,428)
C13H13ClN2O

>  <MolWeight> (1,428)
248.70812

>  <Cat> (1,428)
S3817

>  <Name> (1,428)
Harmine hydrochloride

>  <Synonyms> (1,428)
Telepathine hydrochloride

>  <Target> (1,428)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (1,428)
hydrochloride

>  <CAS> (1,428)
343-27-1

>  <URL> (1,428)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1848

>  <Formula> (1,429)
C19H20O5

>  <MolWeight> (1,429)
328.3591

>  <Cat> (1,429)
S3819

>  <Name> (1,429)
Decursinol angelate

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
PKC

>  <Form> (1,429)
free base

>  <CAS> (1,429)
130848-06-5

>  <URL> (1,429)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3820 Dehydroevodiamine hydrochloride.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608    6.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5685    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0987    0.6720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 10 22  1  0  0  0  0
  7 23  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1849

>  <Formula> (1,430)
C19H16ClN3O

>  <MolWeight> (1,430)
337.80284

>  <Cat> (1,430)
S3820

>  <Name> (1,430)
Dehydroevodiamine hydrochloride

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
AChR

>  <Form> (1,430)
hydrochloride

>  <CAS> (1,430)
111664-82-5

>  <URL> (1,430)
http://selleckchem.com/products/dehydroevodiamine-hydrochloride.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  6 13  1  0  0  0  0
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  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
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 13 19  2  0  0  0  0
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 18 22  1  0  0  0  0
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 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,431)
1850

>  <Formula> (1,431)
C24H32O6

>  <MolWeight> (1,431)
416.50728

>  <Cat> (1,431)
S3822

>  <Name> (1,431)
Schisandrin A

>  <Synonyms> (1,431)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,431)
AdipoR

>  <Form> (1,431)
free base

>  <CAS> (1,431)
61281-38-7

>  <URL> (1,431)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04092413262D

 44 45  0  0  0  0  0  0  0  0999 V2000
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    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
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 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,432)
1859

>  <Formula> (1,432)
C40H52O4

>  <MolWeight> (1,432)
596.83848

>  <Cat> (1,432)
S3834

>  <Name> (1,432)
Astaxanthin

>  <Synonyms> (1,432)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (1,432)
PPAR

>  <Form> (1,432)
free base

>  <CAS> (1,432)
472-61-7

>  <URL> (1,432)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,433)
1860

>  <Formula> (1,433)
C17H26O10

>  <MolWeight> (1,433)
390.38234

>  <Cat> (1,433)
S3835

>  <Name> (1,433)
Loganin

>  <Synonyms> (1,433)
Loganoside

>  <Target> (1,433)
AChR,BACE,BChE

>  <Form> (1,433)
free base

>  <CAS> (1,433)
18524-94-2

>  <URL> (1,433)
http://selleckchem.com/products/loganin.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1862

>  <Formula> (1,434)
C20H28O4

>  <MolWeight> (1,434)
332.43392

>  <Cat> (1,434)
S3838

>  <Name> (1,434)
Carnosic acid

>  <Synonyms> (1,434)
Salvin

>  <Target> (1,434)
ROS

>  <Form> (1,434)
free base

>  <CAS> (1,434)
3650-09-7

>  <URL> (1,434)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,435)
1863

>  <Formula> (1,435)
C27H30O10

>  <MolWeight> (1,435)
514.5211

>  <Cat> (1,435)
S3840

>  <Name> (1,435)
Baohuoside I

>  <Synonyms> (1,435)
Icariside II

>  <Target> (1,435)
ROS

>  <CAS> (1,435)
113558-15-9

>  <URL> (1,435)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,436)
1865

>  <Formula> (1,436)
C21H20O12

>  <MolWeight> (1,436)
464.3763

>  <Cat> (1,436)
S3842

>  <Name> (1,436)
Isoquercitrin

>  <Synonyms> (1,436)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,436)
Wnt/beta-catenin

>  <Form> (1,436)
free base

>  <CAS> (1,436)
482-35-9

>  <URL> (1,436)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04092413262D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
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 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,437)
1866

>  <Formula> (1,437)
C40H58O4

>  <MolWeight> (1,437)
602.88612

>  <Cat> (1,437)
S3957

>  <Name> (1,437)
Gamma-Oryzanol

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
DNA Methyltransferase

>  <Form> (1,437)
free base

>  <CAS> (1,437)
11042-64-1

>  <URL> (1,437)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/04092413262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
1868

>  <Formula> (1,438)
C5H9N3

>  <MolWeight> (1,438)
111.14506

>  <Cat> (1,438)
S3968

>  <Name> (1,438)
Histamine

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Histamine Receptor

>  <Form> (1,438)
free base

>  <CAS> (1,438)
51-45-6

>  <URL> (1,438)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,439)
1869

>  <Formula> (1,439)
C19H17NaO6S

>  <MolWeight> (1,439)
396.38945

>  <Cat> (1,439)
S3766

>  <Name> (1,439)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (1,439)
sodium salt

>  <CAS> (1,439)
69659-80-9

>  <URL> (1,439)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1870

>  <Formula> (1,440)
C21H22NO4+

>  <MolWeight> (1,440)
352.40368

>  <Cat> (1,440)
S3769

>  <Name> (1,440)
Palmatine

>  <Synonyms> (1,440)
Berbericinine, Burasaine

>  <Target> (1,440)
AChR

>  <Form> (1,440)
free base

>  <CAS> (1,440)
3486-67-7

>  <URL> (1,440)
http://selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1871

>  <Formula> (1,441)
C7H13NO2

>  <MolWeight> (1,441)
143.18362

>  <Cat> (1,441)
S3771

>  <Name> (1,441)
Stachydrine

>  <Synonyms> (1,441)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,441)
NF-¦ÊB

>  <Form> (1,441)
inner salt

>  <CAS> (1,441)
471-87-4

>  <URL> (1,441)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1872

>  <Formula> (1,442)
C8H10O2

>  <MolWeight> (1,442)
138.1638

>  <Cat> (1,442)
S3773

>  <Name> (1,442)
Tyrosol

>  <Synonyms> (1,442)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (1,442)
NF-¦ÊB

>  <Form> (1,442)
free base

>  <CAS> (1,442)
501-94-0

>  <URL> (1,442)
http://selleckchem.com/products/tyrosol.html

$$$$
Lappaconitine.cdx
csChFnd80/04092413262D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    9.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6153   10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    7.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549   11.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7046    8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
1875

>  <Formula> (1,443)
C32H44N2O8

>  <MolWeight> (1,443)
584.70036

>  <Cat> (1,443)
S2318

>  <Name> (1,443)
Lappaconitine

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Sodium Channel

>  <Form> (1,443)
free base

>  <CAS> (1,443)
32854-75-4

>  <URL> (1,443)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/04092413262D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1876

>  <Formula> (1,444)
C8H8O4

>  <MolWeight> (1,444)
168.14672

>  <Cat> (1,444)
S3759

>  <Name> (1,444)
Norcantharidin

>  <Synonyms> (1,444)
Endothall anhydride

>  <Target> (1,444)
c-Met,EGFR

>  <Form> (1,444)
free base

>  <CAS> (1,444)
29745-04-8

>  <URL> (1,444)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1879

>  <Formula> (1,445)
C10H10O4

>  <MolWeight> (1,445)
194.184

>  <Cat> (1,445)
S3764

>  <Name> (1,445)
Isoferulic Acid

>  <Synonyms> (1,445)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (1,445)
Adrenergic Receptor

>  <Form> (1,445)
free base

>  <CAS> (1,445)
537-73-5

>  <URL> (1,445)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,446)
1880

>  <Formula> (1,446)
C16H20O9

>  <MolWeight> (1,446)
356.3246

>  <Cat> (1,446)
S3777

>  <Name> (1,446)
Gentiopicroside

>  <Synonyms> (1,446)
Gentiopicrin

>  <Target> (1,446)
P450 (e.g. CYP17)

>  <Form> (1,446)
free base

>  <CAS> (1,446)
20831-76-9

>  <URL> (1,446)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04092413262D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
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 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
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 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1882

>  <Formula> (1,447)
C35H46O20

>  <MolWeight> (1,447)
786.72774

>  <Cat> (1,447)
S3783

>  <Name> (1,447)
Echinacoside

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Tyrosinase

>  <Form> (1,447)
free base

>  <CAS> (1,447)
82854-37-3

>  <URL> (1,447)
http://selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/04092413262D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
1883

>  <Formula> (1,448)
C26H30O7

>  <MolWeight> (1,448)
454.5122

>  <Cat> (1,448)
S3784

>  <Name> (1,448)
Obacunone (AI3-37934)

>  <Synonyms> (1,448)
CCRIS 8657

>  <Target> (1,448)
Aromatase,Nrf2

>  <Form> (1,448)
free base

>  <CAS> (1,448)
751-03-1

>  <URL> (1,448)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
1884

>  <Formula> (1,449)
C20H20O4

>  <MolWeight> (1,449)
324.3704

>  <Cat> (1,449)
S3786

>  <Name> (1,449)
Glabridin

>  <Synonyms> (1,449)
Q-100692, KB-289522, LS-176045

>  <Target> (1,449)
GABA Receptor,PPAR

>  <Form> (1,449)
free base

>  <CAS> (1,449)
59870-68-7

>  <URL> (1,449)
http://selleckchem.com/products/glabridin.html

$$$$
S3911 Veratramine.cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,450)
1887

>  <Formula> (1,450)
C27H39NO2

>  <MolWeight> (1,450)
409.60406

>  <Cat> (1,450)
S3911

>  <Name> (1,450)
Veratramine

>  <Synonyms> (1,450)
NSC 17821, NSC 23880

>  <Target> (1,450)
Sodium Channel

>  <Form> (1,450)
free base

>  <CAS> (1,450)
60-70-8

>  <URL> (1,450)
http://selleckchem.com/products/veratramine.html

$$$$
S3918 4',7-Dimethoxy-5-Hydroxyflavone.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
1889

>  <Formula> (1,451)
C17H14O5

>  <MolWeight> (1,451)
298.29006

>  <Cat> (1,451)
S3918

>  <Name> (1,451)
4',7-Dimethoxy-5-Hydroxyflavone

>  <Synonyms> (1,451)
apigenin dimethylether; apigenin 7,4'-dimethyl ether; genkwanin 4'-methyl ether; 4',7-dimethylapigenin

>  <Target> (1,451)
Carbohydrate Metabolism

>  <Form> (1,451)
free base

>  <CAS> (1,451)
5128-44-9

>  <URL> (1,451)
http://selleckchem.com/products/4-7-dimethoxy-5-hydroxyflavone.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
1890

>  <Formula> (1,452)
C15H12O4

>  <MolWeight> (1,452)
256.25338

>  <Cat> (1,452)
S3929

>  <Name> (1,452)
Liquiritigenin

>  <Synonyms> (1,452)
4',7-Dihydroxyflavanone

>  <Target> (1,452)
Estrogen/progestogen Receptor

>  <Form> (1,452)
free base

>  <CAS> (1,452)
578-86-9

>  <URL> (1,452)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,453)
1891

>  <Formula> (1,453)
C21H22O9

>  <MolWeight> (1,453)
418.39398

>  <Cat> (1,453)
S3930

>  <Name> (1,453)
Liquiritin

>  <Synonyms> (1,453)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,453)
AKR1C

>  <Form> (1,453)
free base

>  <CAS> (1,453)
551-15-5

>  <URL> (1,453)
http://selleckchem.com/products/liquiritin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04092413262D

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    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,454)
1899

>  <Formula> (1,454)
C18H16O7

>  <MolWeight> (1,454)
344.31544

>  <Cat> (1,454)
S3846

>  <Name> (1,454)
Eupatilin

>  <Synonyms> (1,454)
NSC 122413

>  <Target> (1,454)
PPAR

>  <Form> (1,454)
free base

>  <CAS> (1,454)
22368-21-4

>  <URL> (1,454)
http://selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/04092413262D

  7  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,455)
1904

>  <Formula> (1,455)
C3H6N2O2

>  <MolWeight> (1,455)
102.09194

>  <Cat> (1,455)
S3945

>  <Name> (1,455)
L-Cycloserine

>  <Synonyms> (1,455)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,455)
Transferase

>  <Form> (1,455)
free base

>  <CAS> (1,455)
339-72-0

>  <URL> (1,455)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04092413262D

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 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (1,456)
1906

>  <Formula> (1,456)
C48H82O18

>  <MolWeight> (1,456)
947.15388

>  <Cat> (1,456)
S3811

>  <Name> (1,456)
Ginsenoside Re

>  <Synonyms> (1,456)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,456)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,456)
free base

>  <CAS> (1,456)
52286-59-6

>  <URL> (1,456)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,457)
1908

>  <Formula> (1,457)
C6H6O3

>  <MolWeight> (1,457)
126.11004

>  <Cat> (1,457)
S3885

>  <Name> (1,457)
Pyrogallol

>  <Synonyms> (1,457)
1,2,3-trihydroxybenzene

>  <Target> (1,457)
ROS

>  <Form> (1,457)
free base

>  <CAS> (1,457)
87-66-1

>  <URL> (1,457)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/04092413262D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,458)
1913

>  <Formula> (1,458)
C11H6O3

>  <MolWeight> (1,458)
186.16354

>  <Cat> (1,458)
S3892

>  <Name> (1,458)
Isopsoralen

>  <Synonyms> (1,458)
angelicin

>  <Target> (1,458)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (1,458)
free base

>  <CAS> (1,458)
523-50-2

>  <URL> (1,458)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
1915

>  <Formula> (1,459)
C15H22O2

>  <MolWeight> (1,459)
234.33398

>  <Cat> (1,459)
S3874

>  <Name> (1,459)
Curcumenol

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (1,459)
free base

>  <CAS> (1,459)
19431-84-6

>  <URL> (1,459)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,460)
1916

>  <Formula> (1,460)
C16H14O4

>  <MolWeight> (1,460)
270.27996

>  <Cat> (1,460)
S3875

>  <Name> (1,460)
Alpinetin

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
PPAR

>  <Form> (1,460)
free base

>  <CAS> (1,460)
36052-37-6

>  <URL> (1,460)
http://selleckchem.com/products/alpinetin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
1918

>  <Formula> (1,461)
C21H22O4

>  <MolWeight> (1,461)
338.39698

>  <Cat> (1,461)
S3878

>  <Name> (1,461)
Bavachinin

>  <Synonyms> (1,461)
7-O-Methylbavachin

>  <Target> (1,461)
PPAR

>  <Form> (1,461)
free base

>  <CAS> (1,461)
19879-30-2

>  <URL> (1,461)
http://selleckchem.com/products/bavachinin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  1  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1920

>  <Formula> (1,462)
C20H19NO5

>  <MolWeight> (1,462)
353.36856

>  <Cat> (1,462)
S3883

>  <Name> (1,462)
Protopine

>  <Synonyms> (1,462)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,462)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,462)
free base

>  <CAS> (1,462)
130-86-9

>  <URL> (1,462)
http://selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1921

>  <Formula> (1,463)
C20H20NO4+

>  <MolWeight> (1,463)
338.3771

>  <Cat> (1,463)
S3884

>  <Name> (1,463)
Jatrorrhizine

>  <Synonyms> (1,463)
Neprotin, Yatrorizine

>  <Target> (1,463)
AChR

>  <Form> (1,463)
free base

>  <CAS> (1,463)
3621-38-3

>  <URL> (1,463)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
1922

>  <Formula> (1,464)
C16H18ClNO4

>  <MolWeight> (1,464)
323.77142

>  <Cat> (1,464)
S3800

>  <Name> (1,464)
Lycorine hydrochloride

>  <Synonyms> (1,464)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (1,464)
ADC Cytotoxin,HCV Protease

>  <Form> (1,464)
hydrochloride

>  <CAS> (1,464)
2188-68-3

>  <URL> (1,464)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
1925

>  <Formula> (1,465)
C24H26O6

>  <MolWeight> (1,465)
410.45964

>  <Cat> (1,465)
S3804

>  <Name> (1,465)
Alpha-Mangostin

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Dehydrogenase,STING

>  <Form> (1,465)
free base

>  <CAS> (1,465)
6147-11-1

>  <URL> (1,465)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
1926

>  <Formula> (1,466)
C20H28O4

>  <MolWeight> (1,466)
332.43392

>  <Cat> (1,466)
S3807

>  <Name> (1,466)
Dehydroandrographolide

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Chloride Channel

>  <Form> (1,466)
free base

>  <CAS> (1,466)
134418-28-3

>  <URL> (1,466)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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M  END
>  <Mol_ID> (1,467)
1927

>  <Formula> (1,467)
C19H18O11

>  <MolWeight> (1,467)
422.33962

>  <Cat> (1,467)
S3808

>  <Name> (1,467)
Mangiferin

>  <Synonyms> (1,467)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,467)
NF-¦ÊB,Nrf2

>  <Form> (1,467)
free base

>  <CAS> (1,467)
4773-96-0

>  <URL> (1,467)
http://selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/04092413262D

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  1  2  2  0  0  0  0
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 13 14  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
1928

>  <Formula> (1,468)
C16H14O4

>  <MolWeight> (1,468)
270.27996

>  <Cat> (1,468)
S3809

>  <Name> (1,468)
Imperatorin

>  <Synonyms> (1,468)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,468)
Calcium Channel

>  <Form> (1,468)
free base

>  <CAS> (1,468)
482-44-0

>  <URL> (1,468)
http://selleckchem.com/products/imperatorin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,469)
1933

>  <Formula> (1,469)
C41H68O14

>  <MolWeight> (1,469)
784.97022

>  <Cat> (1,469)
S3901

>  <Name> (1,469)
Astragaloside IV

>  <Synonyms> (1,469)
AST-IV, AS-IV

>  <Target> (1,469)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (1,469)
free base

>  <CAS> (1,469)
84687-43-4

>  <URL> (1,469)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,470)
1935

>  <Formula> (1,470)
C20H24O11

>  <MolWeight> (1,470)
440.39796

>  <Cat> (1,470)
S3781

>  <Name> (1,470)
Ginkgolide C

>  <Synonyms> (1,470)
BN-52022

>  <Target> (1,470)
MMP

>  <Form> (1,470)
free base

>  <CAS> (1,470)
15291-76-6

>  <URL> (1,470)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/04092413262D

 70 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,471)
1941

>  <Formula> (1,471)
C44H70O23

>  <MolWeight> (1,471)
967.0128

>  <Cat> (1,471)
S3796

>  <Name> (1,471)
Rebaudioside A

>  <Synonyms> (1,471)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (1,471)
Carbohydrate Metabolism

>  <Form> (1,471)
free base

>  <CAS> (1,471)
58543-16-1

>  <URL> (1,471)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/04092413262D

 69 75  0  0  0  0  0  0  0  0999 V2000
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 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,472)
1946

>  <Formula> (1,472)
C48H82O18

>  <MolWeight> (1,472)
947.15388

>  <Cat> (1,472)
S3931

>  <Name> (1,472)
Ginsenoside Rd

>  <Synonyms> (1,472)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,472)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (1,472)
free base

>  <CAS> (1,472)
52705-93-8

>  <URL> (1,472)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S4754 Betulin.cdx
csChFnd80/04092413262D

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    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
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 15 19  1  0  0  0  0
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 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,473)
1948

>  <Formula> (1,473)
C30H50O2

>  <MolWeight> (1,473)
442.7168

>  <Cat> (1,473)
S4754

>  <Name> (1,473)
Betulin

>  <Synonyms> (1,473)
betulinol, betuline, betulinic alcohol

>  <Target> (1,473)
Fatty Acid Synthase

>  <Form> (1,473)
free base

>  <CAS> (1,473)
473-98-3

>  <URL> (1,473)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,474)
1949

>  <Formula> (1,474)
C22H18O10

>  <MolWeight> (1,474)
442.37232

>  <Cat> (1,474)
S3925

>  <Name> (1,474)
(-)-Epicatechin gallate

>  <Synonyms> (1,474)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,474)
COX

>  <Form> (1,474)
free base

>  <CAS> (1,474)
1257-08-5

>  <URL> (1,474)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6388    5.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4277    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.4904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    5.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    5.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    5.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.2893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    6.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1150    3.7603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375    7.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7 13  2  0  0  0  0
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  9 15  1  0  0  0  0
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 10 14  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
  5 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
1953

>  <Formula> (1,475)
C24H26BrN3O3

>  <MolWeight> (1,475)
484.38554

>  <Cat> (1,475)
S4797

>  <Name> (1,475)
Nicergoline

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
Adrenergic Receptor

>  <Form> (1,475)
free base

>  <CAS> (1,475)
27848-84-6

>  <URL> (1,475)
http://selleckchem.com/products/nicergoline.html

$$$$
LY2109761.cdx
csChFnd80/04092413262D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
1955

>  <Formula> (1,476)
C26H27N5O2

>  <MolWeight> (1,476)
441.52488

>  <Cat> (1,476)
S2704

>  <Name> (1,476)
LY2109761

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
700874-71-1

>  <URL> (1,476)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/04092413262D

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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
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  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1956

>  <Formula> (1,477)
C23H17FN6O

>  <MolWeight> (1,477)
412.4190832

>  <Cat> (1,477)
S2788

>  <Name> (1,477)
Capmatinib (INCB28060)

>  <Synonyms> (1,477)
INC280, NVP-INC280

>  <Target> (1,477)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1029712-80-8

>  <URL> (1,477)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/04092413262D

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   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,478)
1957

>  <Formula> (1,478)
C28H62Cl8N8

>  <MolWeight> (1,478)
794.46948

>  <Cat> (1,478)
S3013

>  <Name> (1,478)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (1,478)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (1,478)
CXCR,HIV

>  <Form> (1,478)
Octahydrochloride

>  <CAS> (1,478)
155148-31-5

>  <URL> (1,478)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/04092413262D

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 20 21  1  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,479)
1959

>  <Formula> (1,479)
C17H12N4

>  <MolWeight> (1,479)
272.30398

>  <Cat> (1,479)
S2805

>  <Name> (1,479)
LY364947

>  <Synonyms> (1,479)
HTS 466284

>  <Target> (1,479)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
396129-53-6

>  <URL> (1,479)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/04092413262D

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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
1961

>  <Formula> (1,480)
C35H28F3N5O2

>  <MolWeight> (1,480)
607.6243296

>  <Cat> (1,480)
S2827

>  <Name> (1,480)
Torin 1

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Autophagy,mTOR

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
1222998-36-8

>  <URL> (1,480)
http://selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/04092413262D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
1963

>  <Formula> (1,481)
C6H15ClN4O2

>  <MolWeight> (1,481)
210.6619

>  <Cat> (1,481)
S3174

>  <Name> (1,481)
L-Arginine HCl (L-Arg)

>  <Synonyms> (1,481)
(S)-(+)-Arginine hydrochloride

>  <Target> (1,481)
NOS

>  <Form> (1,481)
HCl

>  <CAS> (1,481)
1119-34-2

>  <URL> (1,481)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
1964

>  <Formula> (1,482)
C12H18Cl2N4OS

>  <MolWeight> (1,482)
337.26852

>  <Cat> (1,482)
S3211

>  <Name> (1,482)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Vitamin

>  <Form> (1,482)
Hydrochloride

>  <CAS> (1,482)
67-03-8

>  <URL> (1,482)
http://selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Palonosetron HCl.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,483)
1965

>  <Formula> (1,483)
C19H25ClN2O

>  <MolWeight> (1,483)
332.8676

>  <Cat> (1,483)
S3050

>  <Name> (1,483)
Palonosetron HCl

>  <Synonyms> (1,483)
RS 25259, RS 25259 197

>  <Target> (1,483)
5-HT Receptor

>  <Form> (1,483)
HCL

>  <CAS> (1,483)
135729-62-3

>  <URL> (1,483)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,484)
1966

>  <Formula> (1,484)
C12H10N6O

>  <MolWeight> (1,484)
254.2474

>  <Cat> (1,484)
S2870

>  <Name> (1,484)
TG100713

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
PI3K

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
925705-73-3

>  <URL> (1,484)
http://selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,485)
1967

>  <Formula> (1,485)
C27H32N2O6

>  <MolWeight> (1,485)
480.55278

>  <Cat> (1,485)
S3048

>  <Name> (1,485)
Solifenacin succinate

>  <Synonyms> (1,485)
YM905

>  <Target> (1,485)
AChR

>  <Form> (1,485)
Succinate

>  <CAS> (1,485)
242478-38-2

>  <URL> (1,485)
http://selleckchem.com/products/solifenacin-succinate.html

$$$$
KY02111.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,486)
1969

>  <Formula> (1,486)
C18H17ClN2O3S

>  <MolWeight> (1,486)
376.85718

>  <Cat> (1,486)
S7096

>  <Name> (1,486)
KY02111

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Wnt/beta-catenin

>  <Form> (1,486)
free base

>  <CAS> (1,486)
1118807-13-8

>  <URL> (1,486)
http://selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/04092413262D

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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
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  1  3  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
1970

>  <Formula> (1,487)
C20H14O2S2

>  <MolWeight> (1,487)
350.45396

>  <Cat> (1,487)
S7093

>  <Name> (1,487)
IPA-3

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
PAK

>  <Form> (1,487)
free base

>  <CAS> (1,487)
42521-82-4

>  <URL> (1,487)
http://selleckchem.com/products/ipa-3.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,488)
1971

>  <Formula> (1,488)
C18H18N2O4

>  <MolWeight> (1,488)
326.34652

>  <Cat> (1,488)
S8043

>  <Name> (1,488)
Scriptaid

>  <Synonyms> (1,488)
GCK 1026

>  <Target> (1,488)
HDAC

>  <Form> (1,488)
free base

>  <CAS> (1,488)
287383-59-9

>  <URL> (1,488)
http://selleckchem.com/products/scriptaid.html

$$$$
PP2.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,489)
1972

>  <Formula> (1,489)
C15H16ClN5

>  <MolWeight> (1,489)
301.77404

>  <Cat> (1,489)
S7008

>  <Name> (1,489)
PP2

>  <Synonyms> (1,489)
AG 1879,AGL 1879

>  <Target> (1,489)
Src

>  <Form> (1,489)
free base

>  <CAS> (1,489)
172889-27-9

>  <URL> (1,489)
http://selleckchem.com/products/pp2.html

$$$$
PD168393.cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
1973

>  <Formula> (1,490)
C17H13BrN4O

>  <MolWeight> (1,490)
369.21532

>  <Cat> (1,490)
S7039

>  <Name> (1,490)
PD168393

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
EGFR

>  <Form> (1,490)
free base

>  <CAS> (1,490)
194423-15-9

>  <URL> (1,490)
http://selleckchem.com/products/pd168393.html

$$$$
VU 0364439.cdx
csChFnd80/04092413262D

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    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5754    3.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4754    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
1974

>  <Formula> (1,491)
C18H13Cl2N3O3S

>  <MolWeight> (1,491)
422.28512

>  <Cat> (1,491)
S8035

>  <Name> (1,491)
VU 0364439

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
GluR

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
1246086-78-1

>  <URL> (1,491)
http://selleckchem.com/products/vu-0364439.html

$$$$
P505-15.cdx
csChFnd80/04092413262D

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    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,492)
1975

>  <Formula> (1,492)
C19H24ClN9O

>  <MolWeight> (1,492)
429.90656

>  <Cat> (1,492)
S8032

>  <Name> (1,492)
PRT062607 (P505-15) HCl

>  <Synonyms> (1,492)
BIIB057, PRT-2607

>  <Target> (1,492)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (1,492)
Hydrochloride

>  <CAS> (1,492)
1370261-97-4

>  <URL> (1,492)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
10058-F4.cdx
csChFnd80/04092413262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  9  1  0  0  0  0
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  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
1976

>  <Formula> (1,493)
C12H11NOS2

>  <MolWeight> (1,493)
249.35184

>  <Cat> (1,493)
S7153

>  <Name> (1,493)
10058-F4

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Apoptosis related,Autophagy,Myc

>  <Form> (1,493)
free base

>  <CAS> (1,493)
403811-55-2

>  <URL> (1,493)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/04092413262D

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 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  5  6  1  1  0  0  0
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 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,494)
1977

>  <Formula> (1,494)
C23H31N3O4S2

>  <MolWeight> (1,494)
477.63994

>  <Cat> (1,494)
S7155

>  <Name> (1,494)
Batimastat (BB-94)

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
MMP

>  <Form> (1,494)
free base

>  <CAS> (1,494)
130370-60-4

>  <URL> (1,494)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,495)
1978

>  <Formula> (1,495)
C20H28N4O4

>  <MolWeight> (1,495)
388.46072

>  <Cat> (1,495)
S7157

>  <Name> (1,495)
Ilomastat

>  <Synonyms> (1,495)
GM6001, Galardin

>  <Target> (1,495)
MMP

>  <Form> (1,495)
free base

>  <CAS> (1,495)
142880-36-2

>  <URL> (1,495)
http://selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/04092413262D

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    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,496)
1979

>  <Formula> (1,496)
C28H41N7O4

>  <MolWeight> (1,496)
539.66964

>  <Cat> (1,496)
S7353

>  <Name> (1,496)
EPZ004777

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (1,496)
free base

>  <CAS> (1,496)
1338466-77-5

>  <URL> (1,496)
http://selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/04092413262D

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    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,497)
1980

>  <Formula> (1,497)
C29H37N5O3

>  <MolWeight> (1,497)
503.63578

>  <Cat> (1,497)
S7122

>  <Name> (1,497)
XL888

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
HSP (HSP90)

>  <Form> (1,497)
free base

>  <CAS> (1,497)
1149705-71-4

>  <URL> (1,497)
http://selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
csChFnd80/04092413262D

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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (1,498)
1981

>  <Formula> (1,498)
C21H21Cl2NO5

>  <MolWeight> (1,498)
438.30114

>  <Cat> (1,498)
S8058

>  <Name> (1,498)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Apoptosis related,CDK

>  <Form> (1,498)
hydrochloride

>  <CAS> (1,498)
920113-03-7

>  <URL> (1,498)
http://selleckchem.com/products/p276-00.html

$$$$
PP1.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
1982

>  <Formula> (1,499)
C16H19N5

>  <MolWeight> (1,499)
281.35556

>  <Cat> (1,499)
S7060

>  <Name> (1,499)
PP1

>  <Synonyms> (1,499)
AGL 1872, EI 275

>  <Target> (1,499)
Src

>  <Form> (1,499)
free base

>  <CAS> (1,499)
172889-26-8

>  <URL> (1,499)
http://selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6742    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    5.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    8.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
1983

>  <Formula> (1,500)
C23H18Cl3FN4O3S

>  <MolWeight> (1,500)
555.8364232

>  <Cat> (1,500)
S7136

>  <Name> (1,500)
CGK 733

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
ATM/ATR

>  <Form> (1,500)
free base

>  <CAS> (1,500)
905973-89-9

>  <URL> (1,500)
http://selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.9111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,501)
1984

>  <Formula> (1,501)
C14H20Cl2N4

>  <MolWeight> (1,501)
315.2414

>  <Cat> (1,501)
S4144

>  <Name> (1,501)
Amprolium HCl

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Vitamin

>  <Form> (1,501)
Hydrochloride

>  <CAS> (1,501)
137-88-2

>  <URL> (1,501)
http://selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7788    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
1986

>  <Formula> (1,502)
C28H36ClN5O3S

>  <MolWeight> (1,502)
558.13514

>  <Cat> (1,502)
S7083

>  <Name> (1,502)
Ceritinib (LDK378)

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (1,502)
free base

>  <CAS> (1,502)
1032900-25-6

>  <URL> (1,502)
http://selleckchem.com/products/ldk378.html

$$$$
LY2835219.cdx
csChFnd80/04092413262D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,503)
1987

>  <Formula> (1,503)
C28H36F2N8O3S

>  <MolWeight> (1,503)
602.6990464

>  <Cat> (1,503)
S7158

>  <Name> (1,503)
Abemaciclib mesylate (LY2835219)

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
CDK

>  <Form> (1,503)
mesylate

>  <CAS> (1,503)
1231930-82-7

>  <URL> (1,503)
http://selleckchem.com/products/ly2835219.html

$$$$
TCID.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,504)
1988

>  <Formula> (1,504)
C9H2Cl4O2

>  <MolWeight> (1,504)
283.92298

>  <Cat> (1,504)
S7140

>  <Name> (1,504)
TCID

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
DUB

>  <Form> (1,504)
free base

>  <CAS> (1,504)
30675-13-9

>  <URL> (1,504)
http://selleckchem.com/products/tcid.html

$$$$
NU6027.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,505)
1989

>  <Formula> (1,505)
C11H17N5O2

>  <MolWeight> (1,505)
251.28498

>  <Cat> (1,505)
S7114

>  <Name> (1,505)
NU6027

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
CDK

>  <Form> (1,505)
free base

>  <CAS> (1,505)
220036-08-8

>  <URL> (1,505)
http://selleckchem.com/products/nu6027.html

$$$$
IU1.cdx
csChFnd80/04092413262D

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 12  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,506)
1990

>  <Formula> (1,506)
C18H21FN2O

>  <MolWeight> (1,506)
300.3705432

>  <Cat> (1,506)
S7134

>  <Name> (1,506)
IU1

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Autophagy,DUB

>  <Form> (1,506)
free base

>  <CAS> (1,506)
314245-33-5

>  <URL> (1,506)
http://selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/04092413262D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,507)
1991

>  <Formula> (1,507)
C23H27N5

>  <MolWeight> (1,507)
373.49398

>  <Cat> (1,507)
S7092

>  <Name> (1,507)
SANT-1

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
Hedgehog/Smoothened

>  <Form> (1,507)
free base

>  <CAS> (1,507)
304909-07-7

>  <URL> (1,507)
http://selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04092413262D

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 28 29  1  0  0  0  0
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 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,508)
1993

>  <Formula> (1,508)
C18H32ClN3O8P2

>  <MolWeight> (1,508)
515.862502

>  <Cat> (1,508)
S4157

>  <Name> (1,508)
Chloroquine diphosphate

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (1,508)
diphosphate

>  <CAS> (1,508)
50-63-5

>  <URL> (1,508)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,509)
1997

>  <Formula> (1,509)
C21H19N5O2S

>  <MolWeight> (1,509)
405.47286

>  <Cat> (1,509)
S7105

>  <Name> (1,509)
BAM7

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Bcl-2

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
331244-89-4

>  <URL> (1,509)
http://selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,510)
1998

>  <Formula> (1,510)
C26H27F4N7O2

>  <MolWeight> (1,510)
545.5318928

>  <Cat> (1,510)
S7206

>  <Name> (1,510)
CNX-2006

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
EGFR

>  <Form> (1,510)
free base

>  <CAS> (1,510)
1375465-09-0

>  <URL> (1,510)
http://selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,511)
1999

>  <Formula> (1,511)
C31H35F3N6O7S2

>  <MolWeight> (1,511)
724.7708096

>  <Cat> (1,511)
S7194

>  <Name> (1,511)
Olverembatinib dimesylate (HQP1351)

>  <Synonyms> (1,511)
GZD824 Dimesylate

>  <Target> (1,511)
Bcr-Abl

>  <Form> (1,511)
Mesylate

>  <CAS> (1,511)
1421783-64-3

>  <URL> (1,511)
http://selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,512)
2000

>  <Formula> (1,512)
C17H11Cl3N2O3

>  <MolWeight> (1,512)
397.63984

>  <Cat> (1,512)
S7135

>  <Name> (1,512)
LDN-57444

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
DUB

>  <Form> (1,512)
free base

>  <CAS> (1,512)
668467-91-2

>  <URL> (1,512)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/04092413262D

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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,513)
2001

>  <Formula> (1,513)
C16H14N4O2S

>  <MolWeight> (1,513)
326.37296

>  <Cat> (1,513)
S7195

>  <Name> (1,513)
RKI-1447

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
ROCK

>  <Form> (1,513)
free base

>  <CAS> (1,513)
1342278-01-6

>  <URL> (1,513)
http://selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,514)
2002

>  <Formula> (1,514)
C27H31FN4O2

>  <MolWeight> (1,514)
462.5590432

>  <Cat> (1,514)
S7185

>  <Name> (1,514)
AGI-5198

>  <Synonyms> (1,514)
IDH-C35

>  <Target> (1,514)
Dehydrogenase

>  <Form> (1,514)
free base

>  <CAS> (1,514)
1355326-35-0

>  <URL> (1,514)
http://selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/04092413262D

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
2003

>  <Formula> (1,515)
C24H25ClN6O

>  <MolWeight> (1,515)
448.9479

>  <Cat> (1,515)
S7106

>  <Name> (1,515)
AZD3463

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (1,515)
free base

>  <CAS> (1,515)
1356962-20-3

>  <URL> (1,515)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
2004

>  <Formula> (1,516)
C12H7Cl2NO3S2

>  <MolWeight> (1,516)
348.22488

>  <Cat> (1,516)
S7132

>  <Name> (1,516)
P5091 (P005091)

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
DUB

>  <Form> (1,516)
free base

>  <CAS> (1,516)
882257-11-6

>  <URL> (1,516)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
2007

>  <Formula> (1,517)
C7H8O2

>  <MolWeight> (1,517)
124.13722

>  <Cat> (1,517)
S3872

>  <Name> (1,517)
Guaiacol

>  <Synonyms> (1,517)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (1,517)
COX,NF-¦ÊB

>  <Form> (1,517)
free base

>  <CAS> (1,517)
90-05-1

>  <URL> (1,517)
http://selleckchem.com/products/guaiacol.html

$$$$
S3907 Bulleyaconi cine A.cdx
csChFnd80/04092413262D

 49 55  0  0  0  0  0  0  0  0999 V2000
    3.8321    5.2897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5325    3.9457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0774    6.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0808    5.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8241    6.2113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2385    3.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4044    2.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7620    2.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9388    5.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    5.2761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3034    7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    7.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    4.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    3.9594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807    6.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    6.2660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    7.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4996    8.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713    1.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    7.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0085    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411    6.7472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6337    8.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1446    7.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267    0.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6543    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    8.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    2.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1470    1.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    7.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    4.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 46  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 47  1  1  0  0  0
  5 12  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  6  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 48  1  1  0  0  0
  9 19  1  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 18  1  0  0  0  0
 10 49  1  1  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  1  0  0  0
 23 31  1  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  1  0  0  0
 32 36  1  0  0  0  0
 32 37  2  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2009

>  <Formula> (1,518)
C35H49NO9

>  <MolWeight> (1,518)
627.76486

>  <Cat> (1,518)
S3907

>  <Name> (1,518)
Bulleyaconi cine A

>  <Synonyms> (1,518)
Bulleyaconitine A

>  <Target> (1,518)
Sodium Channel

>  <Form> (1,518)
free base

>  <CAS> (1,518)
107668-79-1

>  <URL> (1,518)
http://selleckchem.com/products/bulleyaconi-cine-a.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/04092413262D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5465   12.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3862   11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9918    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   13.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   13.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 44  1  6  0  0  0
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 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
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 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2014

>  <Formula> (1,519)
C42H72O14

>  <MolWeight> (1,519)
801.01268

>  <Cat> (1,519)
S3923

>  <Name> (1,519)
Ginsenoside Rg1

>  <Synonyms> (1,519)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,519)
Beta Amyloid,NF-¦ÊB

>  <Form> (1,519)
free base

>  <CAS> (1,519)
22427-39-0

>  <URL> (1,519)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,520)
2015

>  <Formula> (1,520)
C54H92O23

>  <MolWeight> (1,520)
1109.29448

>  <Cat> (1,520)
S3924

>  <Name> (1,520)
Ginsenoside Rb1

>  <Synonyms> (1,520)
Gypenoside ¢ó

>  <Target> (1,520)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,520)
free base

>  <CAS> (1,520)
41753-43-9

>  <URL> (1,520)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/04092413262D

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,521)
2016

>  <Formula> (1,521)
C21H20O8

>  <MolWeight> (1,521)
400.3787

>  <Cat> (1,521)
S2254

>  <Name> (1,521)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (1,521)
DMEP

>  <Target> (1,521)
Microtubule Associated

>  <Form> (1,521)
free base

>  <CAS> (1,521)
6559-91-7

>  <URL> (1,521)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/04092413262D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,522)
2020

>  <Formula> (1,522)
C26H45NO6S

>  <MolWeight> (1,522)
499.7036

>  <Cat> (1,522)
S3865

>  <Name> (1,522)
Taurochenodeoxycholic acid

>  <Synonyms> (1,522)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (1,522)
Caspase,TNF-alpha

>  <Form> (1,522)
free base

>  <CAS> (1,522)
516-35-8

>  <URL> (1,522)
http://selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2021

>  <Formula> (1,523)
C17H21NO3

>  <MolWeight> (1,523)
287.35354

>  <Cat> (1,523)
S3866

>  <Name> (1,523)
Galanthamine

>  <Synonyms> (1,523)
Galantamine, Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (1,523)
AChR

>  <Form> (1,523)
free base

>  <CAS> (1,523)
357-70-0

>  <URL> (1,523)
http://selleckchem.com/products/galanthamine.html

$$$$
S3868 Harmine.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2022

>  <Formula> (1,524)
C13H12N2O

>  <MolWeight> (1,524)
212.24718

>  <Cat> (1,524)
S3868

>  <Name> (1,524)
Harmine

>  <Synonyms> (1,524)
Telepathine

>  <Target> (1,524)
MAO,PPAR

>  <Form> (1,524)
free base

>  <CAS> (1,524)
442-51-3

>  <URL> (1,524)
http://selleckchem.com/products/harmine.html

$$$$
S3851 Camphor.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2027

>  <Formula> (1,525)
C10H16O

>  <MolWeight> (1,525)
152.23344

>  <Cat> (1,525)
S3851

>  <Name> (1,525)
Camphor

>  <Synonyms> (1,525)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,525)
TRP Channel

>  <Form> (1,525)
free base

>  <CAS> (1,525)
76-22-2

>  <URL> (1,525)
http://selleckchem.com/products/camphor.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2028

>  <Formula> (1,526)
C21H26ClNO4

>  <MolWeight> (1,526)
391.88844

>  <Cat> (1,526)
S3854

>  <Name> (1,526)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (1,526)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (1,526)
ADC Cytotoxin,Dopamine Receptor

>  <Form> (1,526)
hydrochloride

>  <CAS> (1,526)
6024-85-7

>  <URL> (1,526)
http://selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/04092413262D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,527)
2034

>  <Formula> (1,527)
C30H50O5

>  <MolWeight> (1,527)
490.715

>  <Cat> (1,527)
S3894

>  <Name> (1,527)
Cycloastragenol

>  <Synonyms> (1,527)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (1,527)
Telomerase

>  <Form> (1,527)
free base

>  <CAS> (1,527)
84605-18-5

>  <URL> (1,527)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2038

>  <Formula> (1,528)
C20H16N2O5

>  <MolWeight> (1,528)
364.35144

>  <Cat> (1,528)
S3898

>  <Name> (1,528)
Hydroxy Camptothecine

>  <Synonyms> (1,528)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,528)
Topoisomerase

>  <Form> (1,528)
free base

>  <CAS> (1,528)
64439-81-2

>  <URL> (1,528)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2039

>  <Formula> (1,529)
C30H48O4

>  <MolWeight> (1,529)
472.69972

>  <Cat> (1,529)
S3899

>  <Name> (1,529)
Hederagenin

>  <Synonyms> (1,529)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,529)
COX,NF-¦ÊB,NOS

>  <Form> (1,529)
free base

>  <CAS> (1,529)
465-99-6

>  <URL> (1,529)
http://selleckchem.com/products/hederagenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/04092413262D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,530)
2042

>  <Formula> (1,530)
C16H17NO4

>  <MolWeight> (1,530)
287.31048

>  <Cat> (1,530)
S3903

>  <Name> (1,530)
Lycorine

>  <Synonyms> (1,530)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,530)
AChR

>  <Form> (1,530)
free base

>  <CAS> (1,530)
476-28-8

>  <URL> (1,530)
http://selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2043

>  <Formula> (1,531)
C16H14O4

>  <MolWeight> (1,531)
270.27996

>  <Cat> (1,531)
S3904

>  <Name> (1,531)
Isoimperatorin

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
AChR

>  <Form> (1,531)
free base

>  <CAS> (1,531)
482-45-1

>  <URL> (1,531)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/04092413262D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2047

>  <Formula> (1,532)
C19H15N3O

>  <MolWeight> (1,532)
301.3419

>  <Cat> (1,532)
S3816

>  <Name> (1,532)
Dehydroevodiamine

>  <Synonyms> (1,532)
DHED

>  <Target> (1,532)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (1,532)
inner salt

>  <CAS> (1,532)
67909-49-3

>  <URL> (1,532)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S4793 Cedryl acetate.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.9610    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5609    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    3.2855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    4.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    5.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    4.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5241    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    4.2381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4211    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924    2.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5414    3.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8150    4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    5.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  1 15  1  0  0  0  0
  4 15  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
  1 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,533)
2051

>  <Formula> (1,533)
C17H28O2

>  <MolWeight> (1,533)
264.40302

>  <Cat> (1,533)
S4793

>  <Name> (1,533)
Cedryl acetate

>  <Synonyms> (1,533)
Cedrol acetate, Cedranyl acetate

>  <Target> (1,533)
Carbohydrate Metabolism,Fungal

>  <Form> (1,533)
free base

>  <CAS> (1,533)
77-54-3

>  <URL> (1,533)
http://selleckchem.com/products/cedryl-acetate.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2053

>  <Formula> (1,534)
C15H14O4

>  <MolWeight> (1,534)
258.26926

>  <Cat> (1,534)
S4779

>  <Name> (1,534)
Menadiol Diacetate

>  <Synonyms> (1,534)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,534)
Vitamin

>  <Form> (1,534)
free base

>  <CAS> (1,534)
573-20-6

>  <URL> (1,534)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,535)
2056

>  <Formula> (1,535)
C16H12O3

>  <MolWeight> (1,535)
252.26468

>  <Cat> (1,535)
S4782

>  <Name> (1,535)
5-methoxyflavone

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
DNA/RNA Synthesis

>  <Form> (1,535)
free base

>  <CAS> (1,535)
42079-78-7

>  <URL> (1,535)
http://selleckchem.com/products/5-methoxyflavone.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2058

>  <Formula> (1,536)
C8H8O4

>  <MolWeight> (1,536)
168.14672

>  <Cat> (1,536)
S4784

>  <Name> (1,536)
Phloracetophenone

>  <Synonyms> (1,536)
2,4,6-trihydroxyacetophenone

>  <Target> (1,536)
P450 (e.g. CYP17)

>  <Form> (1,536)
free base

>  <CAS> (1,536)
480-66-0

>  <URL> (1,536)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2059

>  <Formula> (1,537)
C6H6N2O2

>  <MolWeight> (1,537)
138.12404

>  <Cat> (1,537)
S4785

>  <Name> (1,537)
Nicotinamide N-oxide

>  <Synonyms> (1,537)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,537)
CXCR

>  <Form> (1,537)
free base

>  <CAS> (1,537)
1986-81-8

>  <URL> (1,537)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2060

>  <Formula> (1,538)
C10H12O5

>  <MolWeight> (1,538)
212.19928

>  <Cat> (1,538)
S4787

>  <Name> (1,538)
Methyl syringate

>  <Synonyms> (1,538)
Syringic Acid Methyl Ester

>  <Target> (1,538)
TRP Channel

>  <Form> (1,538)
free base

>  <CAS> (1,538)
884-35-5

>  <URL> (1,538)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
2062

>  <Formula> (1,539)
C10H12O2

>  <MolWeight> (1,539)
164.20108

>  <Cat> (1,539)
S4771

>  <Name> (1,539)
¦Â-thujaplicin

>  <Synonyms> (1,539)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,539)
DNA Methyltransferase

>  <Form> (1,539)
free base

>  <CAS> (1,539)
499-44-5

>  <URL> (1,539)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
2063

>  <Formula> (1,540)
C12H16O3

>  <MolWeight> (1,540)
208.25364

>  <Cat> (1,540)
S4772

>  <Name> (1,540)
alpha-Asarone

>  <Synonyms> (1,540)
trans-Asarone

>  <Target> (1,540)
GABA Receptor

>  <Form> (1,540)
free base

>  <CAS> (1,540)
2883-98-9

>  <URL> (1,540)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,541)
2064

>  <Formula> (1,541)
C10H7NO4

>  <MolWeight> (1,541)
205.16688

>  <Cat> (1,541)
S4774

>  <Name> (1,541)
Xanthurenic Acid

>  <Synonyms> (1,541)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (1,541)
GluR

>  <Form> (1,541)
free base

>  <CAS> (1,541)
59-00-7

>  <URL> (1,541)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,542)
2065

>  <Formula> (1,542)
C21H30O4

>  <MolWeight> (1,542)
346.4605

>  <Cat> (1,542)
S4775

>  <Name> (1,542)
Cortodoxone

>  <Synonyms> (1,542)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (1,542)
Glucocorticoid Receptor

>  <Form> (1,542)
free base

>  <CAS> (1,542)
152-58-9

>  <URL> (1,542)
http://selleckchem.com/products/cortodoxone.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
2070

>  <Formula> (1,543)
C10H14N2O5

>  <MolWeight> (1,543)
242.22856

>  <Cat> (1,543)
S4803

>  <Name> (1,543)
Thymidine (NSC 21548)

>  <Synonyms> (1,543)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (1,543)
DNA/RNA Synthesis

>  <Form> (1,543)
free base

>  <CAS> (1,543)
50-89-5

>  <URL> (1,543)
http://selleckchem.com/products/thymidine.html

$$$$
S4804 1-Naphthyl acetate.cdx
csChFnd80/04092413262D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2071

>  <Formula> (1,544)
C12H10O2

>  <MolWeight> (1,544)
186.2066

>  <Cat> (1,544)
S4804

>  <Name> (1,544)
1-Naphthyl acetate

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
AChR

>  <Form> (1,544)
free base

>  <CAS> (1,544)
830-81-9

>  <URL> (1,544)
http://selleckchem.com/products/1-naphthyl-acetate.html

$$$$
S4805 Carboxine.cdx
csChFnd80/04092413262D

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    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2072

>  <Formula> (1,545)
C12H13NO2S

>  <MolWeight> (1,545)
235.30212

>  <Cat> (1,545)
S4805

>  <Name> (1,545)
Carboxine

>  <Synonyms> (1,545)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (1,545)
Dehydrogenase

>  <Form> (1,545)
free base

>  <CAS> (1,545)
5234-68-4

>  <URL> (1,545)
http://selleckchem.com/products/carboxine.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,546)
2074

>  <Formula> (1,546)
C15H12O2

>  <MolWeight> (1,546)
224.25458

>  <Cat> (1,546)
S4763

>  <Name> (1,546)
4-Hydroxychalcone

>  <Synonyms> (1,546)
P-Cinnamoylphenol

>  <Target> (1,546)
NF-¦ÊB

>  <Form> (1,546)
free base

>  <CAS> (1,546)
20426-12-4

>  <URL> (1,546)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
2076

>  <Formula> (1,547)
C9H10O4

>  <MolWeight> (1,547)
182.1733

>  <Cat> (1,547)
S4765

>  <Name> (1,547)
Syringaldehyde

>  <Synonyms> (1,547)
Syringic aldehyde

>  <Target> (1,547)
COX

>  <Form> (1,547)
free base

>  <CAS> (1,547)
134-96-3

>  <URL> (1,547)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/04092413262D

122132  0  0  0  0  0  0  0  0999 V2000
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   11.9430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7632   23.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2095    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
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101111  2  0  0  0  0
102114  1  0  0  0  0
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106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2082

>  <Formula> (1,548)
C76H52O46

>  <MolWeight> (1,548)
1701.19848

>  <Cat> (1,548)
S3951

>  <Name> (1,548)
Tannic acid

>  <Synonyms> (1,548)
Gallotannic acid

>  <Target> (1,548)
CXCR

>  <Form> (1,548)
free base

>  <CAS> (1,548)
1401-55-4

>  <URL> (1,548)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (1,549)
2086

>  <Formula> (1,549)
C10H18O

>  <MolWeight> (1,549)
154.24932

>  <Cat> (1,549)
S3977

>  <Name> (1,549)
(-)-Borneol

>  <Synonyms> (1,549)
L-Borneol

>  <Target> (1,549)
GABA Receptor

>  <Form> (1,549)
free base

>  <CAS> (1,549)
464-45-9

>  <URL> (1,549)
http://selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,550)
2088

>  <Formula> (1,550)
C8H11NO3

>  <MolWeight> (1,550)
169.17784

>  <Cat> (1,550)
S3980

>  <Name> (1,550)
Pyridoxine

>  <Synonyms> (1,550)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,550)
Vitamin

>  <Form> (1,550)
free base

>  <CAS> (1,550)
65-23-6

>  <URL> (1,550)
http://selleckchem.com/products/pyridoxine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2097

>  <Formula> (1,551)
C9H10N4O4

>  <MolWeight> (1,551)
238.2001

>  <Cat> (1,551)
S3988

>  <Name> (1,551)
Theophylline-7-acetic acid

>  <Synonyms> (1,551)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,551)
Adenosine Receptor

>  <Form> (1,551)
free base

>  <CAS> (1,551)
652-37-9

>  <URL> (1,551)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
2101

>  <Formula> (1,552)
C10H12O4

>  <MolWeight> (1,552)
196.19988

>  <Cat> (1,552)
S3993

>  <Name> (1,552)
Ethyl Vanillate

>  <Synonyms> (1,552)
Bourbonal, Ethylprotal

>  <Target> (1,552)
Dehydrogenase

>  <Form> (1,552)
free base

>  <CAS> (1,552)
617-05-0

>  <URL> (1,552)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,553)
2106

>  <Formula> (1,553)
C8H14O2S2

>  <MolWeight> (1,553)
206.32556

>  <Cat> (1,553)
S3998

>  <Name> (1,553)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,553)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,553)
LTR,NF-¦ÊB

>  <Form> (1,553)
free base

>  <CAS> (1,553)
1200-22-2

>  <URL> (1,553)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,554)
2109

>  <Formula> (1,554)
C14H22N2O3

>  <MolWeight> (1,554)
266.33608

>  <Cat> (1,554)
S4817

>  <Name> (1,554)
Atenolol

>  <Synonyms> (1,554)
Tenormin, Normiten, Blokium

>  <Target> (1,554)
Adrenergic Receptor

>  <Form> (1,554)
free base

>  <CAS> (1,554)
29122-68-7

>  <URL> (1,554)
http://selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,555)
2110

>  <Formula> (1,555)
C21H37ClN4O8S

>  <MolWeight> (1,555)
541.05848

>  <Cat> (1,555)
S4838

>  <Name> (1,555)
Acotiamide hydrochloride

>  <Synonyms> (1,555)
YM-443 HCl, Z-338 HCl

>  <Target> (1,555)
AChR

>  <Form> (1,555)
hydrochloride trihydrate

>  <CAS> (1,555)
773092-05-0

>  <URL> (1,555)
http://selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,556)
2113

>  <Formula> (1,556)
C35H46ClN5O9S

>  <MolWeight> (1,556)
748.28584

>  <Cat> (1,556)
S4935

>  <Name> (1,556)
Asunaprevir (BMS-650032)

>  <Synonyms> (1,556)
BMS-650032

>  <Target> (1,556)
HCV Protease

>  <Form> (1,556)
free base

>  <CAS> (1,556)
630420-16-5

>  <URL> (1,556)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,557)
2115

>  <Formula> (1,557)
C38H47N5O7S2

>  <MolWeight> (1,557)
749.93908

>  <Cat> (1,557)
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>  <Name> (1,557)
Simeprevir (TMC435)

>  <Synonyms> (1,557)
TMC-435350

>  <Target> (1,557)
HCV Protease

>  <Form> (1,557)
free base

>  <CAS> (1,557)
923604-59-5

>  <URL> (1,557)
http://selleckchem.com/products/simeprevir.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,558)
2118

>  <Formula> (1,558)
C31H42N6O3

>  <MolWeight> (1,558)
546.70358

>  <Cat> (1,558)
S4980

>  <Name> (1,558)
Anamorelin

>  <Synonyms> (1,558)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,558)
GHSR

>  <Form> (1,558)
free base

>  <CAS> (1,558)
249921-19-5

>  <URL> (1,558)
http://selleckchem.com/products/anamorelin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,559)
2119

>  <Formula> (1,559)
C30H50O5

>  <MolWeight> (1,559)
490.715

>  <Cat> (1,559)
S4981

>  <Name> (1,559)
Cyclogalegenol

>  <Synonyms> (1,559)
Astramembrangenin, Cyclosieversigenin

>  <Target> (1,559)
Telomerase

>  <CAS> (1,559)
78574-94-4

>  <URL> (1,559)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/04092413262D

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   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057   11.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    8.4533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7686    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7686    8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
2123

>  <Formula> (1,560)
C32H29F5N3NaO5

>  <MolWeight> (1,560)
653.571546

>  <Cat> (1,560)
S4896

>  <Name> (1,560)
Elagolix Sodium

>  <Synonyms> (1,560)
NBI-56418, ABT-620

>  <Target> (1,560)
GNRH Receptor

>  <Form> (1,560)
sodium

>  <CAS> (1,560)
832720-36-2

>  <URL> (1,560)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/04092413262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  4  8  1  0  0  0  0
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  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
2125

>  <Formula> (1,561)
C32H51NO8S

>  <MolWeight> (1,561)
609.81424

>  <Cat> (1,561)
S4988

>  <Name> (1,561)
Tiamulin fumarate

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Ribosomal Peptidyl Transferase

>  <Form> (1,561)
fumarate

>  <CAS> (1,561)
55297-96-6

>  <URL> (1,561)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/04092413262D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,562)
2126

>  <Formula> (1,562)
C2H5NO3R

>  <MolWeight> (1,562)
91.066

>  <Cat> (1,562)
S4989

>  <Name> (1,562)
AOA hemihydrochloride

>  <Synonyms> (1,562)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (1,562)
Transferase

>  <Form> (1,562)
hemihydrochloride

>  <CAS> (1,562)
2921-14-4

>  <URL> (1,562)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
2127

>  <Formula> (1,563)
C10H14O2

>  <MolWeight> (1,563)
166.21696

>  <Cat> (1,563)
S4990

>  <Name> (1,563)
TBHQ

>  <Synonyms> (1,563)
Tert-butylhydroquinone

>  <Target> (1,563)
Nrf2

>  <Form> (1,563)
free base

>  <CAS> (1,563)
1948-33-0

>  <URL> (1,563)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
2128

>  <Formula> (1,564)
C17H27NO4

>  <MolWeight> (1,564)
309.40058

>  <Cat> (1,564)
S5023

>  <Name> (1,564)
Nadolol

>  <Synonyms> (1,564)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,564)
Adrenergic Receptor

>  <Form> (1,564)
free base

>  <CAS> (1,564)
42200-33-9

>  <URL> (1,564)
http://selleckchem.com/products/nadolol.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/04092413262D

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    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,565)
2130

>  <Formula> (1,565)
C23H30BrNO3

>  <MolWeight> (1,565)
448.3932

>  <Cat> (1,565)
S4834

>  <Name> (1,565)
Propantheline bromide

>  <Synonyms> (1,565)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,565)
AChR

>  <Form> (1,565)
bromide

>  <CAS> (1,565)
50-34-0

>  <URL> (1,565)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4991 Valpromide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,566)
2133

>  <Formula> (1,566)
C8H17NO

>  <MolWeight> (1,566)
143.22668

>  <Cat> (1,566)
S4991

>  <Name> (1,566)
Valpromide

>  <Synonyms> (1,566)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (1,566)
Epoxide Hydrolase

>  <Form> (1,566)
free base

>  <CAS> (1,566)
2430-27-5

>  <URL> (1,566)
http://selleckchem.com/products/valpromide.html

$$$$
S4994 Methylcobalamin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,567)
2134

>  <Formula> (1,567)
C63H91CoN13O14P

>  <MolWeight> (1,567)
1344.382301

>  <Cat> (1,567)
S4994

>  <Name> (1,567)
Methylcobalamin

>  <Synonyms> (1,567)
Mecobalamin, Vancomin, Methycobal, Cobametin

>  <Target> (1,567)
Vitamin

>  <Form> (1,567)
inner salt

>  <CAS> (1,567)
13422-55-4

>  <URL> (1,567)
http://selleckchem.com/products/methylcobalamin.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/04092413262D

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    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9478    3.7127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
2135

>  <Formula> (1,568)
C12H10F3N3O4

>  <MolWeight> (1,568)
317.2207096

>  <Cat> (1,568)
S4836

>  <Name> (1,568)
Nilutamide

>  <Synonyms> (1,568)
RU23908

>  <Target> (1,568)
Androgen Receptor

>  <CAS> (1,568)
63612-50-0

>  <URL> (1,568)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  8 13  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,569)
2136

>  <Formula> (1,569)
C14H18N2O

>  <MolWeight> (1,569)
230.30552

>  <Cat> (1,569)
S4837

>  <Name> (1,569)
Ibudilast

>  <Synonyms> (1,569)
KC-404, AV411, MN166

>  <Target> (1,569)
PDE

>  <Form> (1,569)
free base

>  <CAS> (1,569)
50847-11-5

>  <URL> (1,569)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
2139

>  <Formula> (1,570)
C9H13N3O

>  <MolWeight> (1,570)
179.21902

>  <Cat> (1,570)
S4856

>  <Name> (1,570)
Iproniazid

>  <Synonyms> (1,570)
Marsilid, Iprazid

>  <Target> (1,570)
MAO

>  <Form> (1,570)
free base

>  <CAS> (1,570)
54-92-2

>  <URL> (1,570)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4931 Propiverine hydrochloride.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.3099    3.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    2.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    3.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    6.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3056    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2086    5.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5091    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4397    3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5099    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,571)
2140

>  <Formula> (1,571)
C23H30ClNO3

>  <MolWeight> (1,571)
403.9422

>  <Cat> (1,571)
S4931

>  <Name> (1,571)
Propiverine hydrochloride

>  <Synonyms> (1,571)
N/A

>  <Target> (1,571)
AChR,Calcium Channel

>  <Form> (1,571)
HCl

>  <CAS> (1,571)
54556-98-8

>  <URL> (1,571)
http://selleckchem.com/products/propiverine-hydrochloride.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,572)
2141

>  <Formula> (1,572)
C10H14N4O3

>  <MolWeight> (1,572)
238.24316

>  <Cat> (1,572)
S4932

>  <Name> (1,572)
Proxyphylline

>  <Synonyms> (1,572)
Monophylline, Spasmolysin

>  <Target> (1,572)
Adenosine Receptor

>  <Form> (1,572)
free base

>  <CAS> (1,572)
603-00-9

>  <URL> (1,572)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04092413262D

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 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,573)
2142

>  <Formula> (1,573)
C23H38O

>  <MolWeight> (1,573)
330.54722

>  <Cat> (1,573)
S5006

>  <Name> (1,573)
Teprenone

>  <Synonyms> (1,573)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,573)
HSP (HSP90)

>  <CAS> (1,573)
6809-52-5

>  <URL> (1,573)
http://selleckchem.com/products/teprenone.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
2145

>  <Formula> (1,574)
C14H10BNO3

>  <MolWeight> (1,574)
251.0451

>  <Cat> (1,574)
S5014

>  <Name> (1,574)
Crisaborole (AN2728)

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
PDE

>  <Form> (1,574)
free base

>  <CAS> (1,574)
906673-24-3

>  <URL> (1,574)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,575)
2146

>  <Formula> (1,575)
C21H27Cl3N2O3

>  <MolWeight> (1,575)
461.80968

>  <Cat> (1,575)
S4849

>  <Name> (1,575)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,575)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,575)
Histamine Receptor

>  <Form> (1,575)
dihydrochloride

>  <CAS> (1,575)
130018-87-0

>  <URL> (1,575)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4864 2-Furoic acid.cdx
csChFnd80/04092413262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    0.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,576)
2149

>  <Formula> (1,576)
C5H4O3

>  <MolWeight> (1,576)
112.08346

>  <Cat> (1,576)
S4864

>  <Name> (1,576)
2-Furoic acid

>  <Synonyms> (1,576)
2-Furancarboxylic acid, Pyromucic acid, 2-Carboxyfuran, ¦Á-furancarboxylic acid, ¦Á-furoic acid

>  <Target> (1,576)
ATP-citrate lyase

>  <Form> (1,576)
free base

>  <CAS> (1,576)
88-14-2

>  <URL> (1,576)
http://selleckchem.com/products/2-furoic-acid.html

$$$$
S4892 Phenibut.cdx
csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
2154

>  <Formula> (1,577)
C10H13NO2

>  <MolWeight> (1,577)
179.21572

>  <Cat> (1,577)
S4892

>  <Name> (1,577)
Phenibut

>  <Synonyms> (1,577)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (1,577)
GABA Receptor

>  <Form> (1,577)
free base

>  <CAS> (1,577)
1078-21-3

>  <URL> (1,577)
http://selleckchem.com/products/phenibut.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,578)
2158

>  <Formula> (1,578)
C18H16O7

>  <MolWeight> (1,578)
344.31544

>  <Cat> (1,578)
S4953

>  <Name> (1,578)
Usnic acid

>  <Synonyms> (1,578)
Usniacin

>  <Target> (1,578)
Akt,ERK

>  <Form> (1,578)
free base

>  <CAS> (1,578)
125-46-2

>  <URL> (1,578)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,579)
2161

>  <Formula> (1,579)
C32H40O8

>  <MolWeight> (1,579)
552.6552

>  <Cat> (1,579)
S3832

>  <Name> (1,579)
Euphorbiasteroid

>  <Synonyms> (1,579)
Euphorbia factor L1

>  <Target> (1,579)
AMPK

>  <Form> (1,579)
free base

>  <CAS> (1,579)
28649-59-4

>  <URL> (1,579)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,580)
2166

>  <Formula> (1,580)
C19H30O5

>  <MolWeight> (1,580)
338.4385

>  <Cat> (1,580)
S4831

>  <Name> (1,580)
Piperonyl butoxide

>  <Synonyms> (1,580)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (1,580)
P450 (e.g. CYP17)

>  <CAS> (1,580)
51-03-6

>  <URL> (1,580)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4839 Mosapride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,581)
2169

>  <Formula> (1,581)
C21H25ClFN3O3

>  <MolWeight> (1,581)
421.8929032

>  <Cat> (1,581)
S4839

>  <Name> (1,581)
Mosapride

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
5-HT Receptor

>  <CAS> (1,581)
112885-41-3

>  <URL> (1,581)
http://selleckchem.com/products/mosapride.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,582)
2172

>  <Formula> (1,582)
C8H12NO7P

>  <MolWeight> (1,582)
265.157141

>  <Cat> (1,582)
S4871

>  <Name> (1,582)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Vitamin

>  <Form> (1,582)
hydrate

>  <CAS> (1,582)
41468-25-1

>  <URL> (1,582)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,583)
2176

>  <Formula> (1,583)
C10H13N5O

>  <MolWeight> (1,583)
219.24312

>  <Cat> (1,583)
S4884

>  <Name> (1,583)
Trans-Zeatin

>  <Synonyms> (1,583)
(E)-Zeatin

>  <Target> (1,583)
ERK,JNK,MMP,p38 MAPK

>  <CAS> (1,583)
1637-39-4

>  <URL> (1,583)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4938 Cedrol.cdx
csChFnd80/04092413262D

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    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (1,584)
2185

>  <Formula> (1,584)
C15H26O

>  <MolWeight> (1,584)
222.36634

>  <Cat> (1,584)
S4938

>  <Name> (1,584)
Cedrol

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
P450 (e.g. CYP17)

>  <Form> (1,584)
free base

>  <CAS> (1,584)
77-53-2

>  <URL> (1,584)
http://selleckchem.com/products/cedrol.html

$$$$
S4961 3,4,5-Trimethoxycinnamic acid.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    8.4868    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
2191

>  <Formula> (1,585)
C12H14O5

>  <MolWeight> (1,585)
238.23656

>  <Cat> (1,585)
S4961

>  <Name> (1,585)
3,4,5-Trimethoxycinnamic acid

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
GABA Receptor

>  <Form> (1,585)
free base

>  <CAS> (1,585)
90-50-6

>  <URL> (1,585)
http://selleckchem.com/products/trimethoxycinnamic-acid.html

$$$$
S4963 Purpurin.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
2192

>  <Formula> (1,586)
C14H8O5

>  <MolWeight> (1,586)
256.21032

>  <Cat> (1,586)
S4963

>  <Name> (1,586)
Purpurin

>  <Synonyms> (1,586)
1,2,4-Trihydroxyanthraquinone, Hydroxylizaric acid, Verantin

>  <Target> (1,586)
Fungal,P450 (e.g. CYP17)

>  <Form> (1,586)
free base

>  <CAS> (1,586)
81-54-9

>  <URL> (1,586)
http://selleckchem.com/products/purpurin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,587)
2193

>  <Formula> (1,587)
C12H22O12

>  <MolWeight> (1,587)
358.29588

>  <Cat> (1,587)
S4964

>  <Name> (1,587)
Lactobionic acid

>  <Synonyms> (1,587)
Galactosylgluconic acid

>  <Target> (1,587)
MMP

>  <CAS> (1,587)
96-82-2

>  <URL> (1,587)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2892    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1330    6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    6.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    4.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
2197

>  <Formula> (1,588)
C27H31N7OS

>  <MolWeight> (1,588)
501.64634

>  <Cat> (1,588)
S4975

>  <Name> (1,588)
Fimasartan

>  <Synonyms> (1,588)
Kanarb

>  <Target> (1,588)
Angiotensin Receptor

>  <Form> (1,588)
free base

>  <CAS> (1,588)
247257-48-3

>  <URL> (1,588)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04092413262D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,589)
2198

>  <Formula> (1,589)
C34H38N3O7P

>  <MolWeight> (1,589)
631.655181

>  <Cat> (1,589)
S4977

>  <Name> (1,589)
Efonidipine

>  <Synonyms> (1,589)
NZ-105

>  <Target> (1,589)
Calcium Channel

>  <Form> (1,589)
free base

>  <CAS> (1,589)
111011-63-3

>  <URL> (1,589)
http://selleckchem.com/products/efonidipine.html

$$$$
S5019 Indobufen.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,590)
2200

>  <Formula> (1,590)
C18H17NO3

>  <MolWeight> (1,590)
295.33248

>  <Cat> (1,590)
S5019

>  <Name> (1,590)
Indobufen

>  <Synonyms> (1,590)
Ibustrin, K 3920

>  <Target> (1,590)
COX

>  <Form> (1,590)
free base

>  <CAS> (1,590)
63610-08-2

>  <URL> (1,590)
http://selleckchem.com/products/indobufen.html

$$$$
S4883 Lynestrenol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,591)
2203

>  <Formula> (1,591)
C20H28O

>  <MolWeight> (1,591)
284.43572

>  <Cat> (1,591)
S4883

>  <Name> (1,591)
Lynestrenol

>  <Synonyms> (1,591)
Ethinylestrenol

>  <Target> (1,591)
Estrogen/progestogen Receptor

>  <Form> (1,591)
free base

>  <CAS> (1,591)
52-76-6

>  <URL> (1,591)
http://selleckchem.com/products/lynestrenol.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,592)
2205

>  <Formula> (1,592)
C18H27NO3

>  <MolWeight> (1,592)
305.41188

>  <Cat> (1,592)
S1990

>  <Name> (1,592)
Capsaicin(Vanilloid)

>  <Synonyms> (1,592)
Qutenza, Vanilloid

>  <Target> (1,592)
TRP Channel

>  <CAS> (1,592)
404-86-4

>  <URL> (1,592)
http://selleckchem.com/products/capsaicin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,593)
2207

>  <Formula> (1,593)
C15H12O2

>  <MolWeight> (1,593)
224.25458

>  <Cat> (1,593)
S4937

>  <Name> (1,593)
4'-Hydroxychalcone

>  <Synonyms> (1,593)
P-Cinnamoylphenol

>  <Target> (1,593)
NF-¦ÊB

>  <Form> (1,593)
free base

>  <CAS> (1,593)
2657-25-2

>  <URL> (1,593)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/04092413262D

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    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
2212

>  <Formula> (1,594)
C8H15NaO2

>  <MolWeight> (1,594)
166.19327

>  <Cat> (1,594)
S1168

>  <Name> (1,594)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,594)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,594)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,594)
Sodium salt

>  <CAS> (1,594)
1069-66-5

>  <URL> (1,594)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,595)
2215

>  <Formula> (1,595)
C47H80O18

>  <MolWeight> (1,595)
933.1273

>  <Cat> (1,595)
S3785

>  <Name> (1,595)
Notoginsenoside R1

>  <Synonyms> (1,595)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,595)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,595)
free base

>  <CAS> (1,595)
80418-24-2

>  <URL> (1,595)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3970 Vindoline.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,596)
2219

>  <Formula> (1,596)
C25H32N2O6

>  <MolWeight> (1,596)
456.53138

>  <Cat> (1,596)
S3970

>  <Name> (1,596)
Vindoline

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Microtubule Associated

>  <Form> (1,596)
free base

>  <CAS> (1,596)
2182-14-1

>  <URL> (1,596)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/04092413262D

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  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
2224

>  <Formula> (1,597)
C15H8Br2INO2

>  <MolWeight> (1,597)
520.94199

>  <Cat> (1,597)
S2872

>  <Name> (1,597)
GW5074

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
Apoptosis related,Raf

>  <Form> (1,597)
free base

>  <CAS> (1,597)
220904-83-6

>  <URL> (1,597)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
2225

>  <Formula> (1,598)
C20H28O2

>  <MolWeight> (1,598)
300.43512

>  <Cat> (1,598)
S1379

>  <Name> (1,598)
Isotretinoin

>  <Synonyms> (1,598)
13-cis retinoic acid

>  <Target> (1,598)
Hydroxylase

>  <Form> (1,598)
free base

>  <CAS> (1,598)
4759-48-2

>  <URL> (1,598)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
2226

>  <Formula> (1,599)
C30H37NO4

>  <MolWeight> (1,599)
475.61908

>  <Cat> (1,599)
S3081

>  <Name> (1,599)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (1,599)
HRP 2000, RU 44675

>  <Target> (1,599)
Estrogen/progestogen Receptor

>  <Form> (1,599)
free base

>  <CAS> (1,599)
126784-99-4

>  <URL> (1,599)
http://selleckchem.com/products/ulipristal.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/04092413262D

 44 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5820    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
2228

>  <Formula> (1,600)
C29H36O15

>  <MolWeight> (1,600)
624.58714

>  <Cat> (1,600)
S2323

>  <Name> (1,600)
Methyl-Hesperidin

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
Akt,PKC

>  <Form> (1,600)
free base

>  <CAS> (1,600)
11013-97-1

>  <URL> (1,600)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
2229

>  <Formula> (1,601)
C19H19ClN6O4S3

>  <MolWeight> (1,601)
527.03996

>  <Cat> (1,601)
S1154

>  <Name> (1,601)
SNS-314

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
Aurora Kinase

>  <Form> (1,601)
Mesylate

>  <CAS> (1,601)
1057249-41-8

>  <URL> (1,601)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 12 16  2  0  0  0  0
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 22 23  1  0  0  0  0
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 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,602)
2230

>  <Formula> (1,602)
C18H21N5O2

>  <MolWeight> (1,602)
339.39164

>  <Cat> (1,602)
S2868

>  <Name> (1,602)
Alogliptin (SYR-322) benzoate

>  <Synonyms> (1,602)
SYR-322

>  <Target> (1,602)
DPP

>  <Form> (1,602)
benzoate

>  <CAS> (1,602)
850649-62-6

>  <URL> (1,602)
http://selleckchem.com/products/alogliptin-syr-322.html

$$$$
Propranolol HCl.cdx
csChFnd80/04092413262D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
2231

>  <Formula> (1,603)
C16H22ClNO2

>  <MolWeight> (1,603)
295.80438

>  <Cat> (1,603)
S4076

>  <Name> (1,603)
Propranolol HCl

>  <Synonyms> (1,603)
AY-64043, ICI-45520, NCS-91523

>  <Target> (1,603)
Adrenergic Receptor

>  <Form> (1,603)
Hydrochloride

>  <CAS> (1,603)
318-98-9

>  <URL> (1,603)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
2232

>  <Formula> (1,604)
C15H14O6

>  <MolWeight> (1,604)
290.26806

>  <Cat> (1,604)
S4722

>  <Name> (1,604)
(+)-Catechin

>  <Synonyms> (1,604)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,604)
Antioxidant

>  <Form> (1,604)
free base

>  <CAS> (1,604)
154-23-4

>  <URL> (1,604)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
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 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,605)
2233

>  <Formula> (1,605)
C21H18O12

>  <MolWeight> (1,605)
462.36042

>  <Cat> (1,605)
S3810

>  <Name> (1,605)
Scutellarin

>  <Synonyms> (1,605)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,605)
Akt,NF-¦ÊB,STAT

>  <Form> (1,605)
free base

>  <CAS> (1,605)
27740-01-8

>  <URL> (1,605)
http://selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,606)
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>  <MolWeight> (1,606)
485.9384032

>  <Cat> (1,606)
S1019

>  <Name> (1,606)
Canertinib (CI-1033)

>  <Synonyms> (1,606)
PD183805

>  <Target> (1,606)
EGFR,HER2

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
267243-28-7

>  <URL> (1,606)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
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>  <Mol_ID> (1,607)
2236

>  <Formula> (1,607)
C31H42N6O4

>  <MolWeight> (1,607)
562.70298

>  <Cat> (1,607)
S1043

>  <Name> (1,607)
Tandutinib (MLN518)

>  <Synonyms> (1,607)
CT 53518, NSC726292, MLN518

>  <Target> (1,607)
FLT3

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
387867-13-2

>  <URL> (1,607)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
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>  <Mol_ID> (1,608)
2237

>  <Formula> (1,608)
C22H24BrFN4O2

>  <MolWeight> (1,608)
475.3539632

>  <Cat> (1,608)
S1046

>  <Name> (1,608)
Vandetanib (ZD6474)

>  <Synonyms> (1,608)
ZD6474

>  <Target> (1,608)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (1,608)
free base

>  <CAS> (1,608)
443913-73-3

>  <URL> (1,608)
http://selleckchem.com/products/Vandetanib.html

$$$$
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>  <Mol_ID> (1,609)
2240

>  <Formula> (1,609)
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>  <MolWeight> (1,609)
213.66078

>  <Cat> (1,609)
S3072

>  <Name> (1,609)
(R)-baclofen

>  <Synonyms> (1,609)
STX 209

>  <Target> (1,609)
GABA Receptor

>  <Form> (1,609)
free base

>  <CAS> (1,609)
69308-37-8

>  <URL> (1,609)
http://selleckchem.com/products/r-baclofen.html

$$$$
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   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
2241

>  <Formula> (1,610)
C21H46NO4P

>  <MolWeight> (1,610)
407.568001

>  <Cat> (1,610)
S3056

>  <Name> (1,610)
Miltefosine

>  <Synonyms> (1,610)
Hexadecylphosphocholine

>  <Target> (1,610)
Akt

>  <Form> (1,610)
free base

>  <CAS> (1,610)
58066-85-6

>  <URL> (1,610)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/04092413262D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,611)
2242

>  <Formula> (1,611)
C7H16ClN5O4

>  <MolWeight> (1,611)
269.68604

>  <Cat> (1,611)
S2877

>  <Name> (1,611)
L-NAME HCl

>  <Synonyms> (1,611)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (1,611)
NOS

>  <Form> (1,611)
Hydrochloride

>  <CAS> (1,611)
51298-62-5

>  <URL> (1,611)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (1,612)
2243

>  <Formula> (1,612)
C13H19Br2ClN2O

>  <MolWeight> (1,612)
414.56376

>  <Cat> (1,612)
S3064

>  <Name> (1,612)
Ambroxol HCl

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Sodium Channel

>  <Form> (1,612)
Hydrochloride

>  <CAS> (1,612)
23828-92-4

>  <URL> (1,612)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,613)
2244

>  <Formula> (1,613)
C18H21N5O2

>  <MolWeight> (1,613)
339.39164

>  <Cat> (1,613)
S5365

>  <Name> (1,613)
Alogliptin

>  <Synonyms> (1,613)
SYR 322

>  <Target> (1,613)
DPP

>  <CAS> (1,613)
850649-61-5

>  <URL> (1,613)
http://selleckchem.com/products/alogliptin.html

$$$$
NU7026.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2163    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    8.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
2246

>  <Formula> (1,614)
C17H15NO3

>  <MolWeight> (1,614)
281.3059

>  <Cat> (1,614)
S2893

>  <Name> (1,614)
NU7026

>  <Synonyms> (1,614)
LY293646

>  <Target> (1,614)
Apoptosis related,DNA-PK,PI3K

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
154447-35-5

>  <URL> (1,614)
http://selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    9.5114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2010    9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   10.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4019    4.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0599    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599    4.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
2249

>  <Formula> (1,615)
C27H29N3O2

>  <MolWeight> (1,615)
427.53806

>  <Cat> (1,615)
S2920

>  <Name> (1,615)
Mozavaptan

>  <Synonyms> (1,615)
OPC-31260

>  <Target> (1,615)
Vasopressin Receptor

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
137975-06-5

>  <URL> (1,615)
http://selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/04092413262D

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 10  6  1  0  0  0  0
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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,616)
2250

>  <Formula> (1,616)
C19H22ClN5O4

>  <MolWeight> (1,616)
419.86208

>  <Cat> (1,616)
S1424

>  <Name> (1,616)
Prazosin HCl

>  <Synonyms> (1,616)
cp-12299-1

>  <Target> (1,616)
Adrenergic Receptor

>  <Form> (1,616)
Hydrochloride

>  <CAS> (1,616)
19237-84-4

>  <URL> (1,616)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,617)
2253

>  <Formula> (1,617)
C21H31N3O5

>  <MolWeight> (1,617)
405.48794

>  <Cat> (1,617)
S2076

>  <Name> (1,617)
Lisinopril dihydrate

>  <Synonyms> (1,617)
MK-521 dihydrate

>  <Target> (1,617)
ACE,RAAS

>  <Form> (1,617)
free base

>  <CAS> (1,617)
83915-83-7

>  <URL> (1,617)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/04092413262D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,618)
2254

>  <Formula> (1,618)
C30H45NNaO7P

>  <MolWeight> (1,618)
585.644331

>  <Cat> (1,618)
S2095

>  <Name> (1,618)
Fosinopril Sodium

>  <Synonyms> (1,618)
SQ28555

>  <Target> (1,618)
ACE,RAAS

>  <Form> (1,618)
Sodium Salt

>  <CAS> (1,618)
88889-14-9

>  <URL> (1,618)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,619)
2255

>  <Formula> (1,619)
C22H26N2O2

>  <MolWeight> (1,619)
350.45404

>  <Cat> (1,619)
S2110

>  <Name> (1,619)
Vinpocetine

>  <Synonyms> (1,619)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (1,619)
Sodium Channel

>  <Form> (1,619)
free base

>  <CAS> (1,619)
42971-09-5

>  <URL> (1,619)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
Dichlorphenamide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,620)
2256

>  <Formula> (1,620)
C6H6Cl2N2O4S2

>  <MolWeight> (1,620)
305.15884

>  <Cat> (1,620)
S2177

>  <Name> (1,620)
Dichlorphenamide

>  <Synonyms> (1,620)
Diclofenamide

>  <Target> (1,620)
Carbonic Anhydrase

>  <Form> (1,620)
Free Base

>  <CAS> (1,620)
120-97-8

>  <URL> (1,620)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,621)
2261

>  <Formula> (1,621)
C11H6F3NO2S

>  <MolWeight> (1,621)
273.2310496

>  <Cat> (1,621)
S8005

>  <Name> (1,621)
SMI-4a

>  <Synonyms> (1,621)
TCS PIM-1 4a

>  <Target> (1,621)
Pim

>  <Form> (1,621)
free base

>  <CAS> (1,621)
438190-29-5

>  <URL> (1,621)
http://selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,622)
2262

>  <Formula> (1,622)
C18H16N4O3S

>  <MolWeight> (1,622)
368.40964

>  <Cat> (1,622)
S8007

>  <Name> (1,622)
VE-821

>  <Synonyms> (1,622)
N/A

>  <Target> (1,622)
ATM/ATR

>  <Form> (1,622)
Free Base

>  <CAS> (1,622)
1232410-49-9

>  <URL> (1,622)
http://selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,623)
2264

>  <Formula> (1,623)
C12H22N6O6

>  <MolWeight> (1,623)
346.33968

>  <Cat> (1,623)
S8008

>  <Name> (1,623)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Integrin

>  <Form> (1,623)
free base

>  <CAS> (1,623)
99896-85-2

>  <URL> (1,623)
http://selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/04092413262D

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 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
2265

>  <Formula> (1,624)
C22H22F3N3O3

>  <MolWeight> (1,624)
433.4235896

>  <Cat> (1,624)
S8002

>  <Name> (1,624)
GSK2636771

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
PI3K

>  <Form> (1,624)
free base

>  <CAS> (1,624)
1372540-25-4

>  <URL> (1,624)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
2266

>  <Formula> (1,625)
C24H27N5O3

>  <MolWeight> (1,625)
433.50288

>  <Cat> (1,625)
S8001

>  <Name> (1,625)
Ricolinostat (ACY-1215)

>  <Synonyms> (1,625)
Rocilinostat

>  <Target> (1,625)
Apoptosis related,HDAC

>  <Form> (1,625)
free base

>  <CAS> (1,625)
1316214-52-4

>  <URL> (1,625)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
2267

>  <Formula> (1,626)
C18H16ClN3O2

>  <MolWeight> (1,626)
341.79154

>  <Cat> (1,626)
S8003

>  <Name> (1,626)
PQ 401

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
IGF-1R

>  <Form> (1,626)
free base

>  <CAS> (1,626)
196868-63-0

>  <URL> (1,626)
http://selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
2268

>  <Formula> (1,627)
C20H23N3O2S

>  <MolWeight> (1,627)
369.48052

>  <Cat> (1,627)
S8000

>  <Name> (1,627)
Tenovin-1

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
Dehydrogenase,p53,Sirtuin

>  <Form> (1,627)
free base

>  <CAS> (1,627)
380315-80-0

>  <URL> (1,627)
http://selleckchem.com/products/tenovin-1.html

$$$$
AG 18.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
2269

>  <Formula> (1,628)
C10H6N2O2

>  <MolWeight> (1,628)
186.16684

>  <Cat> (1,628)
S8009

>  <Name> (1,628)
AG-18

>  <Synonyms> (1,628)
RG-50810, Tyrphostin A23, TX 825

>  <Target> (1,628)
EGFR

>  <Form> (1,628)
free base

>  <CAS> (1,628)
118409-57-7

>  <URL> (1,628)
http://selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$

csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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1188910-76-0

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http://selleckchem.com/products/cep-32496.html

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Otenabant (CP-945598) HCl

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Otenabant

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Cannabinoid Receptor

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686347-12-6

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http://selleckchem.com/products/cp-945598-hcl.html

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GPR

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free base

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885101-89-3

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1260141-27-2

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free base

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PPAR

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free base

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317318-84-6

>  <URL> (1,634)
http://selleckchem.com/products/gw0742.html

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5-HT Receptor

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866206-55-5

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http://selleckchem.com/products/prx-08066.html

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1143532-39-1

>  <URL> (1,636)
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 17 18  1  0  0  0  0
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  7 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
2278

>  <Formula> (1,637)
C16H14N2O2

>  <MolWeight> (1,637)
266.29456

>  <Cat> (1,637)
S8024

>  <Name> (1,637)
Tyrphostin AG 1296

>  <Synonyms> (1,637)
AG 1296

>  <Target> (1,637)
Apoptosis related,c-Kit,FGFR,PDGFR

>  <Form> (1,637)
free base

>  <CAS> (1,637)
146535-11-7

>  <URL> (1,637)
http://selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/04092413262D

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    2.4249    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,638)
2279

>  <Formula> (1,638)
C18H20N2O4S

>  <MolWeight> (1,638)
360.4274

>  <Cat> (1,638)
S8023

>  <Name> (1,638)
TCS 359

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
FLT3

>  <Form> (1,638)
free base

>  <CAS> (1,638)
301305-73-7

>  <URL> (1,638)
http://selleckchem.com/products/tcs-359.html

$$$$
Plerixafor.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,639)
2280

>  <Formula> (1,639)
C28H54N8

>  <MolWeight> (1,639)
502.78196

>  <Cat> (1,639)
S8030

>  <Name> (1,639)
Plerixafor (AMD3100)

>  <Synonyms> (1,639)
JM 3100, SID791

>  <Target> (1,639)
CXCR,HIV

>  <Form> (1,639)
Free Base

>  <CAS> (1,639)
110078-46-1

>  <URL> (1,639)
http://selleckchem.com/products/plerixafor.html

$$$$
NSC23766.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,640)
2281

>  <Formula> (1,640)
C24H38Cl3N7

>  <MolWeight> (1,640)
530.96442

>  <Cat> (1,640)
S8031

>  <Name> (1,640)
NSC 23766

>  <Synonyms> (1,640)
N/A

>  <Target> (1,640)
Rho

>  <Form> (1,640)
HCl

>  <CAS> (1,640)
1177865-17-6

>  <URL> (1,640)
http://selleckchem.com/products/nsc-23766.html

$$$$
Pemirolast potassium.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,641)
2282

>  <Formula> (1,641)
C10H7KN6O

>  <MolWeight> (1,641)
266.30048

>  <Cat> (1,641)
S4008

>  <Name> (1,641)
Pemirolast potassium

>  <Synonyms> (1,641)
BMY26517

>  <Target> (1,641)
Histamine Receptor

>  <Form> (1,641)
Potassium

>  <CAS> (1,641)
100299-08-9

>  <URL> (1,641)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/04092413262D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,642)
2283

>  <Formula> (1,642)
FNa2O3P

>  <MolWeight> (1,642)
143.9499042

>  <Cat> (1,642)
S4013

>  <Name> (1,642)
Sodium Monofluorophosphate

>  <Synonyms> (1,642)
NSC248

>  <Target> (1,642)
phosphatase

>  <Form> (1,642)
Disodium salt

>  <CAS> (1,642)
10163-15-2

>  <URL> (1,642)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
IPI-145.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,643)
2284

>  <Formula> (1,643)
C22H17ClN6O

>  <MolWeight> (1,643)
416.86298

>  <Cat> (1,643)
S7028

>  <Name> (1,643)
Duvelisib (IPI-145)

>  <Synonyms> (1,643)
INK1197

>  <Target> (1,643)
PI3K

>  <Form> (1,643)
free base

>  <CAS> (1,643)
1201438-56-3

>  <URL> (1,643)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,644)
2285

>  <Formula> (1,644)
C17H13NO3

>  <MolWeight> (1,644)
279.29002

>  <Cat> (1,644)
S8038

>  <Name> (1,644)
UPF 1069

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
PARP

>  <Form> (1,644)
free base

>  <CAS> (1,644)
1048371-03-4

>  <URL> (1,644)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,645)
2286

>  <Formula> (1,645)
C13H13N3OS

>  <MolWeight> (1,645)
259.32682

>  <Cat> (1,645)
S8037

>  <Name> (1,645)
Necrostatin-1

>  <Synonyms> (1,645)
Nec-1

>  <Target> (1,645)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (1,645)
free base

>  <CAS> (1,645)
4311-88-0

>  <URL> (1,645)
http://selleckchem.com/products/necrostatin-1.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/04092413262D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.4665    3.5168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0842    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,646)
2287

>  <Formula> (1,646)
C20H17NO6

>  <MolWeight> (1,646)
367.35208

>  <Cat> (1,646)
S7071

>  <Name> (1,646)
(+)-Bicuculline

>  <Synonyms> (1,646)
d-Bicuculline

>  <Target> (1,646)
ADC Cytotoxin,GABA Receptor

>  <Form> (1,646)
free base

>  <CAS> (1,646)
485-49-4

>  <URL> (1,646)
http://selleckchem.com/products/bicuculline.html

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,647)
2288

>  <Formula> (1,647)
C5H9NO4

>  <MolWeight> (1,647)
147.12926

>  <Cat> (1,647)
S7072

>  <Name> (1,647)
NMDA (N-Methyl-D-aspartic acid)

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
NMDAR

>  <Form> (1,647)
free base

>  <CAS> (1,647)
6384-92-5

>  <URL> (1,647)
http://selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

$$$$
ABT-199.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,648)
2290

>  <Formula> (1,648)
C45H50ClN7O7S

>  <MolWeight> (1,648)
868.4392

>  <Cat> (1,648)
S8048

>  <Name> (1,648)
Venetoclax (ABT-199)

>  <Synonyms> (1,648)
GDC-0199

>  <Target> (1,648)
Autophagy,Bcl-2

>  <Form> (1,648)
free base

>  <CAS> (1,648)
1257044-40-8

>  <URL> (1,648)
http://selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,649)
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>  <Formula> (1,649)
C42H56F2N8O6

>  <MolWeight> (1,649)
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>  <Cat> (1,649)
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>  <Name> (1,649)
Birinapant (TL32711)

>  <Synonyms> (1,649)
TL32711

>  <Target> (1,649)
Apoptosis related,HIV,IAP

>  <Form> (1,649)
free base

>  <CAS> (1,649)
1260251-31-7

>  <URL> (1,649)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
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>  <MolWeight> (1,650)
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>  <Cat> (1,650)
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>  <Name> (1,650)
IWR-1-endo

>  <Synonyms> (1,650)
endo-IWR 1, IWR-1

>  <Target> (1,650)
Wnt/beta-catenin

>  <Form> (1,650)
free base

>  <CAS> (1,650)
1127442-82-3

>  <URL> (1,650)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,651)
2293

>  <Formula> (1,651)
C25H32N4O7S

>  <MolWeight> (1,651)
532.60918

>  <Cat> (1,651)
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>  <Name> (1,651)
Oprozomib (ONX 0912)

>  <Synonyms> (1,651)
PR-047

>  <Target> (1,651)
Proteasome

>  <Form> (1,651)
free base

>  <CAS> (1,651)
935888-69-0

>  <URL> (1,651)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,652)
2294

>  <Formula> (1,652)
C26H27F3N2O6

>  <MolWeight> (1,652)
520.4975896

>  <Cat> (1,652)
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>  <Name> (1,652)
Tezacaftor?(VX-661)

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
CFTR

>  <Form> (1,652)
free base

>  <CAS> (1,652)
1152311-62-0

>  <URL> (1,652)
http://selleckchem.com/products/vx-661.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/04092413262D

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>  <Formula> (1,653)
C23H27ClO7

>  <MolWeight> (1,653)
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>  <Cat> (1,653)
S8022

>  <Name> (1,653)
Empagliflozin (BI 10773)

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
SGLT

>  <Form> (1,653)
free base

>  <CAS> (1,653)
864070-44-0

>  <URL> (1,653)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
(+)-JQ1.cdx
csChFnd80/04092413262D

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>  <Name> (1,654)
(+)-JQ1

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (1,654)
free base

>  <CAS> (1,654)
1268524-70-4

>  <URL> (1,654)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,655)
2297

>  <Formula> (1,655)
C24H28ClN5O2

>  <MolWeight> (1,655)
453.96442

>  <Cat> (1,655)
S7070

>  <Name> (1,655)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Histone Demethylase,JMJD

>  <Form> (1,655)
Hydrochloride

>  <CAS> (1,655)
1797983-09-5

>  <URL> (1,655)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,656)
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>  <Formula> (1,656)
C8H5NO4S

>  <MolWeight> (1,656)
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>  <Cat> (1,656)
S7024

>  <Name> (1,656)
Stattic

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
Apoptosis related,STAT

>  <Form> (1,656)
free base

>  <CAS> (1,656)
19983-44-9

>  <URL> (1,656)
http://selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
csChFnd80/04092413262D

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>  <Formula> (1,657)
C38H38N4O6

>  <MolWeight> (1,657)
646.73152

>  <Cat> (1,657)
S8028

>  <Name> (1,657)
Tariquidar (XR9576)

>  <Synonyms> (1,657)
XR9576

>  <Target> (1,657)
P-gp

>  <Form> (1,657)
free base

>  <CAS> (1,657)
206873-63-4

>  <URL> (1,657)
http://selleckchem.com/products/tariquidar.html

$$$$
WY 14643.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 11 16  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,658)
2300

>  <Formula> (1,658)
C14H14ClN3O2S

>  <MolWeight> (1,658)
323.79786

>  <Cat> (1,658)
S8029

>  <Name> (1,658)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (1,658)
NSC 310038

>  <Target> (1,658)
PPAR

>  <Form> (1,658)
free base

>  <CAS> (1,658)
50892-23-4

>  <URL> (1,658)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/04092413262D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
2301

>  <Formula> (1,659)
C12H30Br2N2

>  <MolWeight> (1,659)
362.188

>  <Cat> (1,659)
S4069

>  <Name> (1,659)
Hexamethonium?Dibromide

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
AChR

>  <Form> (1,659)
Bromide

>  <CAS> (1,659)
55-97-0

>  <URL> (1,659)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
GW2580.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
2302

>  <Formula> (1,660)
C20H22N4O3

>  <MolWeight> (1,660)
366.41368

>  <Cat> (1,660)
S8042

>  <Name> (1,660)
GW2580

>  <Synonyms> (1,660)
SC-203877

>  <Target> (1,660)
CSF-1R

>  <Form> (1,660)
free base

>  <CAS> (1,660)
870483-87-7

>  <URL> (1,660)
http://selleckchem.com/products/gw2580.html

$$$$
Flavoxate HCL.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
2303

>  <Formula> (1,661)
C24H26ClNO4

>  <MolWeight> (1,661)
427.92054

>  <Cat> (1,661)
S4027

>  <Name> (1,661)
Flavoxate HCl

>  <Synonyms> (1,661)
NSC-114649

>  <Target> (1,661)
AChR

>  <Form> (1,661)
hydrochloride

>  <CAS> (1,661)
3717-88-2

>  <URL> (1,661)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
Butein.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,662)
2304

>  <Formula> (1,662)
C15H12O5

>  <MolWeight> (1,662)
272.25278

>  <Cat> (1,662)
S8036

>  <Name> (1,662)
Butein

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
EGFR

>  <Form> (1,662)
free base

>  <CAS> (1,662)
487-52-5

>  <URL> (1,662)
http://selleckchem.com/products/butein.html

$$$$
Mildronate.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,663)
2305

>  <Formula> (1,663)
C6H15N2O2+

>  <MolWeight> (1,663)
147.1955

>  <Cat> (1,663)
S4130

>  <Name> (1,663)
Mildronate

>  <Synonyms> (1,663)
Meldonium, MET-88, Quaterin

>  <Target> (1,663)
Hydroxylase

>  <Form> (1,663)
free base

>  <CAS> (1,663)
76144-81-5

>  <URL> (1,663)
http://selleckchem.com/products/mildronate.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/04092413262D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,664)
2306

>  <Formula> (1,664)
C14H34Cl2N2O6

>  <MolWeight> (1,664)
397.33556

>  <Cat> (1,664)
S4121

>  <Name> (1,664)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,664)
Suxamethonium Chloride Dihydrate

>  <Target> (1,664)
AChR

>  <Form> (1,664)
Chloride

>  <CAS> (1,664)
6101-15-1

>  <URL> (1,664)
http://selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/04092413262D

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    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,665)
2307

>  <Formula> (1,665)
C24H40N2O10S

>  <MolWeight> (1,665)
548.6468

>  <Cat> (1,665)
S4127

>  <Name> (1,665)
Terbutaline Sulfate

>  <Synonyms> (1,665)
Terbutaline hemisulfate

>  <Target> (1,665)
Adrenergic Receptor

>  <Form> (1,665)
Sulfate

>  <CAS> (1,665)
23031-32-5

>  <URL> (1,665)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
AMG-517.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,666)
2308

>  <Formula> (1,666)
C20H13F3N4O2S

>  <MolWeight> (1,666)
430.4030296

>  <Cat> (1,666)
S7115

>  <Name> (1,666)
AMG-517

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
TRP Channel

>  <Form> (1,666)
free base

>  <CAS> (1,666)
659730-32-2

>  <URL> (1,666)
http://selleckchem.com/products/amg-517.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,667)
2309

>  <Formula> (1,667)
C19H20Br2N6O4S

>  <MolWeight> (1,667)
588.2729

>  <Cat> (1,667)
S8051

>  <Name> (1,667)
Macitentan?(ACT 064992)

>  <Synonyms> (1,667)
ACT 064992

>  <Target> (1,667)
Endothelin Receptor

>  <Form> (1,667)
free base

>  <CAS> (1,667)
441798-33-0

>  <URL> (1,667)
http://selleckchem.com/products/macitentan.html

$$$$
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Zebularine (NSC 309132)

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4-Deoxyuridine

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DNA Methyltransferase

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free base

>  <CAS> (1,668)
3690-10-6

>  <URL> (1,668)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/04092413262D

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N/A

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PPAR

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free base

>  <CAS> (1,669)
188591-46-0

>  <URL> (1,669)
http://selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
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>  <Formula> (1,670)
C18H16N2O2

>  <MolWeight> (1,670)
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>  <Cat> (1,670)
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>  <Name> (1,670)
(-)-Blebbistatin

>  <Synonyms> (1,670)
(S)-(-)-Blebbistatin

>  <Target> (1,670)
ATPase

>  <Form> (1,670)
free base

>  <CAS> (1,670)
856925-71-8

>  <URL> (1,670)
http://selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/04092413262D

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mTOR

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1207360-89-1

>  <URL> (1,671)
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    7.4622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 21 16  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
2319

>  <Formula> (1,676)
C21H16N6O2S2

>  <MolWeight> (1,676)
448.52074

>  <Cat> (1,676)
S1118

>  <Name> (1,676)
XL147 analogue

>  <Synonyms> (1,676)
SAR245408

>  <Target> (1,676)
Apoptosis related,PI3K

>  <Form> (1,676)
Free Base

>  <CAS> (1,676)
956958-53-5

>  <URL> (1,676)
http://selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
2320

>  <Formula> (1,677)
C22H24ClN3O4

>  <MolWeight> (1,677)
429.89666

>  <Cat> (1,677)
S1023

>  <Name> (1,677)
Erlotinib (OSI-774) HCl

>  <Synonyms> (1,677)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (1,677)
Autophagy,EGFR

>  <Form> (1,677)
Hydrochloride

>  <CAS> (1,677)
183319-69-9

>  <URL> (1,677)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$

csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1 10  1  0  0  0  0
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 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
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 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
2321

>  <Formula> (1,678)
C20H19N5Na2O6

>  <MolWeight> (1,678)
471.3743

>  <Cat> (1,678)
S1135

>  <Name> (1,678)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (1,678)
LY-231514 disodium

>  <Target> (1,678)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (1,678)
Disodium salt

>  <CAS> (1,678)
150399-23-8

>  <URL> (1,678)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,679)
2322

>  <Formula> (1,679)
C9H12ClF2N3O4

>  <MolWeight> (1,679)
299.6590864

>  <Cat> (1,679)
S1149

>  <Name> (1,679)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (1,679)
NSC 613327,LY-188011 HCl

>  <Target> (1,679)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,679)
Hydrochloride

>  <CAS> (1,679)
122111-03-9

>  <URL> (1,679)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
2323

>  <Formula> (1,680)
C16H15BrClN5O4S

>  <MolWeight> (1,680)
488.7434

>  <Cat> (1,680)
S1205

>  <Name> (1,680)
PIK-75 HCl

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
DNA-PK,PI3K

>  <Form> (1,680)
Hydrochloride

>  <CAS> (1,680)
372196-77-5

>  <URL> (1,680)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/04092413262D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,681)
2326

>  <Formula> (1,681)
C8H14N2O4Pt

>  <MolWeight> (1,681)
397.28576

>  <Cat> (1,681)
S1224

>  <Name> (1,681)
Oxaliplatin (NSC 266046)

>  <Synonyms> (1,681)
L-OHP, Eloxatin,NSC 266046

>  <Target> (1,681)
Autophagy,DNA alkylator,DNA/RNA Synthesis

>  <Form> (1,681)
free base

>  <CAS> (1,681)
61825-94-3

>  <URL> (1,681)
http://selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/04092413262D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
2327

>  <Formula> (1,682)
C25H52NO4P

>  <MolWeight> (1,682)
461.658441

>  <Cat> (1,682)
S1037

>  <Name> (1,682)
Perifosine (KRX-0401)

>  <Synonyms> (1,682)
NSC639966, D21266

>  <Target> (1,682)
Akt

>  <Form> (1,682)
free base

>  <CAS> (1,682)
157716-52-4

>  <URL> (1,682)
http://selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
2328

>  <Formula> (1,683)
C20H16N2O4

>  <MolWeight> (1,683)
348.35204

>  <Cat> (1,683)
S1288

>  <Name> (1,683)
Camptothecin (NSC-100880)

>  <Synonyms> (1,683)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (1,683)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (1,683)
Free Base

>  <CAS> (1,683)
7689-03-4

>  <URL> (1,683)
http://selleckchem.com/products/Camptothecine.html

$$$$
D-glutamine.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,684)
2330

>  <Formula> (1,684)
C5H10N2O3

>  <MolWeight> (1,684)
146.1445

>  <Cat> (1,684)
S1893

>  <Name> (1,684)
D-glutamine

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
GluR

>  <Form> (1,684)
free base

>  <CAS> (1,684)
5959-95-5

>  <URL> (1,684)
http://selleckchem.com/products/D-glutamine.html

$$$$
Irsogladine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
2331

>  <Formula> (1,685)
C9H7Cl2N5

>  <MolWeight> (1,685)
256.09138

>  <Cat> (1,685)
S1929

>  <Name> (1,685)
Irsogladine

>  <Synonyms> (1,685)
Dicloguamine

>  <Target> (1,685)
AChR,PDE

>  <Form> (1,685)
free base

>  <CAS> (1,685)
57381-26-7

>  <URL> (1,685)
http://selleckchem.com/products/Irsogladine-maleate.html

$$$$
Ellagic acid.cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,686)
2334

>  <Formula> (1,686)
C14H6O8

>  <MolWeight> (1,686)
302.19264

>  <Cat> (1,686)
S1327

>  <Name> (1,686)
Ellagic acid

>  <Synonyms> (1,686)
Elagostasine, Gallogen

>  <Target> (1,686)
Topoisomerase

>  <Form> (1,686)
free base

>  <CAS> (1,686)
476-66-4

>  <URL> (1,686)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Gabapentin hcl.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
2335

>  <Formula> (1,687)
C9H18ClNO2

>  <MolWeight> (1,687)
207.69772

>  <Cat> (1,687)
S1338

>  <Name> (1,687)
Gabapentin HCl

>  <Synonyms> (1,687)
Neurontin HCl

>  <Target> (1,687)
GABA Receptor

>  <Form> (1,687)
Hydrochloride

>  <CAS> (1,687)
60142-95-2

>  <URL> (1,687)
http://selleckchem.com/products/Gabapentin.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
2336

>  <Formula> (1,688)
C17H22BrNO3

>  <MolWeight> (1,688)
368.26548

>  <Cat> (1,688)
S1339

>  <Name> (1,688)
Galanthamine HBr

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
AChR,ADC Cytotoxin

>  <Form> (1,688)
Hydrobromide

>  <CAS> (1,688)
1953-04-4

>  <URL> (1,688)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
2337

>  <Formula> (1,689)
C18H25ClN4O

>  <MolWeight> (1,689)
348.8703

>  <Cat> (1,689)
S1345

>  <Name> (1,689)
Granisetron HCl

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
5-HT Receptor

>  <Form> (1,689)
Hydrochloride

>  <CAS> (1,689)
107007-99-8

>  <URL> (1,689)
http://selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Ketoconazole.cdx
csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
2338

>  <Formula> (1,690)
C26H28Cl2N4O4

>  <MolWeight> (1,690)
531.43092

>  <Cat> (1,690)
S1353

>  <Name> (1,690)
Ketoconazole (R 41400)

>  <Synonyms> (1,690)
R 41400

>  <Target> (1,690)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (1,690)
free base

>  <CAS> (1,690)
65277-42-1

>  <URL> (1,690)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,691)
2339

>  <Formula> (1,691)
C18H11N3O2S

>  <MolWeight> (1,691)
333.36384

>  <Cat> (1,691)
S1360

>  <Name> (1,691)
GSK1059615

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
mTOR,PI3K

>  <Form> (1,691)
Free Base

>  <CAS> (1,691)
958852-01-2

>  <URL> (1,691)
http://selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04092413262D

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    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,692)
2341

>  <Formula> (1,692)
C10H17ClN2O4S3

>  <MolWeight> (1,692)
360.90098

>  <Cat> (1,692)
S1375

>  <Name> (1,692)
Dorzolamide HCl

>  <Synonyms> (1,692)
MK-507 (L-671152) HCl

>  <Target> (1,692)
Carbonic Anhydrase

>  <Form> (1,692)
Hydrochloride

>  <CAS> (1,692)
130693-82-2

>  <URL> (1,692)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  1  0  0  0
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M  END
>  <Mol_ID> (1,693)
2342

>  <Formula> (1,693)
C9H13N3O6

>  <MolWeight> (1,693)
259.21602

>  <Cat> (1,693)
S1384

>  <Name> (1,693)
Mizoribine

>  <Synonyms> (1,693)
Bredinin, NSC 289637,HE 69

>  <Target> (1,693)
DNA/RNA Synthesis,HCV

>  <Form> (1,693)
free base

>  <CAS> (1,693)
50924-49-7

>  <URL> (1,693)
http://selleckchem.com/products/Mizoribine.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,694)
2343

>  <Formula> (1,694)
C20H32O5

>  <MolWeight> (1,694)
352.46508

>  <Cat> (1,694)
S3003

>  <Name> (1,694)
Prostaglandin E2 (PGE2)

>  <Synonyms> (1,694)
Dinoprostone,Prepidil

>  <Target> (1,694)
PGES,Prostaglandin Receptor

>  <Form> (1,694)
free base

>  <CAS> (1,694)
363-24-6

>  <URL> (1,694)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Varenicline tartrate.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,695)
2345

>  <Formula> (1,695)
C17H19N3O6

>  <MolWeight> (1,695)
361.34926

>  <Cat> (1,695)
S1440

>  <Name> (1,695)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (1,695)
Chantix, Champix,CP 526555-18

>  <Target> (1,695)
AChR

>  <Form> (1,695)
Tartrate

>  <CAS> (1,695)
375815-87-5

>  <URL> (1,695)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$
Marbofloxacin.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,696)
2346

>  <Formula> (1,696)
C17H19FN4O4

>  <MolWeight> (1,696)
362.3555632

>  <Cat> (1,696)
S1464

>  <Name> (1,696)
Marbofloxacin

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
Topoisomerase

>  <Form> (1,696)
free base

>  <CAS> (1,696)
115550-35-1

>  <URL> (1,696)
http://selleckchem.com/products/Marbofloxacin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,697)
2347

>  <Formula> (1,697)
C25H33FN6O3S

>  <MolWeight> (1,697)
516.6313232

>  <Cat> (1,697)
S1494

>  <Name> (1,697)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (1,697)
N/A

>  <Target> (1,697)
p38 MAPK

>  <Form> (1,697)
dimesylate

>  <CAS> (1,697)
862507-23-1

>  <URL> (1,697)
http://selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,698)
2348

>  <Formula> (1,698)
C23H43N3O5

>  <MolWeight> (1,698)
441.60462

>  <Cat> (1,698)
S1506

>  <Name> (1,698)
Perindopril Erbumine

>  <Synonyms> (1,698)
S9490-3

>  <Target> (1,698)
RAAS

>  <Form> (1,698)
t-Butylamine

>  <CAS> (1,698)
107133-36-8

>  <URL> (1,698)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,699)
2349

>  <Formula> (1,699)
C25H28N6O

>  <MolWeight> (1,699)
428.52942

>  <Cat> (1,699)
S1507

>  <Name> (1,699)
Irbesartan

>  <Synonyms> (1,699)
BMS-186295, SR-47436,APROVEL

>  <Target> (1,699)
Angiotensin Receptor

>  <Form> (1,699)
free base

>  <CAS> (1,699)
138402-11-6

>  <URL> (1,699)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,700)
2350

>  <Formula> (1,700)
C16H18FN3O3

>  <MolWeight> (1,700)
319.3308232

>  <Cat> (1,700)
S1509

>  <Name> (1,700)
Norfloxacin

>  <Synonyms> (1,700)
MK-0366

>  <Target> (1,700)
Topoisomerase

>  <Form> (1,700)
free base

>  <CAS> (1,700)
70458-96-7

>  <URL> (1,700)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,701)
2351

>  <Formula> (1,701)
C8H14N3O6P

>  <MolWeight> (1,701)
279.187021

>  <Cat> (1,701)
S1516

>  <Name> (1,701)
Cidofovir

>  <Synonyms> (1,701)
HPMPC,Vistide,GS 0504

>  <Target> (1,701)
CMV,DNA/RNA Synthesis

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
113852-37-2

>  <URL> (1,701)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/04092413262D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,702)
2352

>  <Formula> (1,702)
C19H32N2O4

>  <MolWeight> (1,702)
352.46838

>  <Cat> (1,702)
S1518

>  <Name> (1,702)
Ibuprofen Lysine

>  <Synonyms> (1,702)
N/A

>  <Target> (1,702)
COX

>  <Form> (1,702)
Lysine

>  <CAS> (1,702)
57469-77-9

>  <URL> (1,702)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,703)
2353

>  <Formula> (1,703)
C23H25ClN8OS

>  <MolWeight> (1,703)
497.0156

>  <Cat> (1,703)
S1519

>  <Name> (1,703)
CCT129202

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Aurora Kinase

>  <Form> (1,703)
Free Base

>  <CAS> (1,703)
942947-93-5

>  <URL> (1,703)
http://selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,704)
2354

>  <Formula> (1,704)
C16H22ClN3

>  <MolWeight> (1,704)
291.81898

>  <Cat> (1,704)
S3146

>  <Name> (1,704)
Tripelennamine HCl

>  <Synonyms> (1,704)
Pyribenzamine HCl

>  <Target> (1,704)
Histamine Receptor

>  <Form> (1,704)
HCl

>  <CAS> (1,704)
154-69-8

>  <URL> (1,704)
http://selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$

csChFnd80/04092413262D

 47 52  0  0  0  0  0  0  0  0999 V2000
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    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,705)
2355

>  <Formula> (1,705)
C28H38N12O6S

>  <MolWeight> (1,705)
670.74312

>  <Cat> (1,705)
S3165

>  <Name> (1,705)
Abacavir sulfate

>  <Synonyms> (1,705)
1592U89

>  <Target> (1,705)
Reverse Transcriptase

>  <Form> (1,705)
Sulfate

>  <CAS> (1,705)
188062-50-2

>  <URL> (1,705)
http://selleckchem.com/products/abacavir-sulfate.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,706)
2357

>  <Formula> (1,706)
C23H27FN4O2

>  <MolWeight> (1,706)
410.4844832

>  <Cat> (1,706)
S1615

>  <Name> (1,706)
Risperidone

>  <Synonyms> (1,706)
R-64766

>  <Target> (1,706)
5-HT Receptor

>  <Form> (1,706)
free base

>  <CAS> (1,706)
106266-06-2

>  <URL> (1,706)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,707)
2360

>  <Formula> (1,707)
C10H13NO4

>  <MolWeight> (1,707)
211.21452

>  <Cat> (1,707)
S1642

>  <Name> (1,707)
Methyldopa

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (1,707)
free base

>  <CAS> (1,707)
555-30-6

>  <URL> (1,707)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
2361

>  <Formula> (1,708)
C9H13N3O5

>  <MolWeight> (1,708)
243.21662

>  <Cat> (1,708)
S1648

>  <Name> (1,708)
Cytarabine (U-19920A)

>  <Synonyms> (1,708)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (1,708)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,708)
free base

>  <CAS> (1,708)
147-94-4

>  <URL> (1,708)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,709)
2362

>  <Formula> (1,709)
C16H20N4O3S

>  <MolWeight> (1,709)
348.42

>  <Cat> (1,709)
S1698

>  <Name> (1,709)
Torsemide

>  <Synonyms> (1,709)
AC-4464, JDL-464

>  <Target> (1,709)
Chloride Channel

>  <Form> (1,709)
free base

>  <CAS> (1,709)
56211-40-6

>  <URL> (1,709)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/04092413262D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,710)
2363

>  <Formula> (1,710)
C24H30O6

>  <MolWeight> (1,710)
414.4914

>  <Cat> (1,710)
S1707

>  <Name> (1,710)
Eplerenone (CGP 30083)

>  <Synonyms> (1,710)
CGP 30083, SC-66110

>  <Target> (1,710)
Mineralocorticoid Receptor

>  <Form> (1,710)
free base

>  <CAS> (1,710)
107724-20-9

>  <URL> (1,710)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Sodium butyrate.cdx
csChFnd80/04092413262D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,711)
2367

>  <Formula> (1,711)
C4H7NaO2

>  <MolWeight> (1,711)
110.08695

>  <Cat> (1,711)
S1999

>  <Name> (1,711)
Sodium butyrate

>  <Synonyms> (1,711)
NaB, Butanoic acid sodium salt

>  <Target> (1,711)
Apoptosis related,Autophagy,HDAC

>  <Form> (1,711)
Sodium Salt

>  <CAS> (1,711)
156-54-7

>  <URL> (1,711)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/04092413262D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,712)
2368

>  <Formula> (1,712)
Na3O4V

>  <MolWeight> (1,712)
183.90841

>  <Cat> (1,712)
S2000

>  <Name> (1,712)
Sodium orthovanadate

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
ATPase

>  <Form> (1,712)
Sodium Salt

>  <CAS> (1,712)
13721-39-6

>  <URL> (1,712)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,713)
2372

>  <Formula> (1,713)
C9H17NO2

>  <MolWeight> (1,713)
171.23678

>  <Cat> (1,713)
S2133

>  <Name> (1,713)
Gabapentin

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
GABA Receptor

>  <Form> (1,713)
Free Base

>  <CAS> (1,713)
60142-96-3

>  <URL> (1,713)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Neratinib.cdx
csChFnd80/04092413262D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (1,714)
2374

>  <Formula> (1,714)
C30H29ClN6O3

>  <MolWeight> (1,714)
557.04266

>  <Cat> (1,714)
S2150

>  <Name> (1,714)
Neratinib (HKI-272)

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
EGFR,HER2

>  <Form> (1,714)
free base

>  <CAS> (1,714)
698387-09-6

>  <URL> (1,714)
http://selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/04092413262D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,715)
2375

>  <Formula> (1,715)
C23H24FN6Na2O9P

>  <MolWeight> (1,715)
624.4231642

>  <Cat> (1,715)
S2206

>  <Name> (1,715)
Fostamatinib (R788) disodium

>  <Synonyms> (1,715)
Tamatinib Fosdium

>  <Target> (1,715)
Syk

>  <Form> (1,715)
Sodium Salt

>  <CAS> (1,715)
1025687-58-4

>  <URL> (1,715)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,716)
2376

>  <Formula> (1,716)
C15H18N2O

>  <MolWeight> (1,716)
242.31622

>  <Cat> (1,716)
S2251

>  <Name> (1,716)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
AChR,GluR

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
102518-79-6

>  <URL> (1,716)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/04092413262D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
2377

>  <Formula> (1,717)
C28H32O15

>  <MolWeight> (1,717)
608.54468

>  <Cat> (1,717)
S2292

>  <Name> (1,717)
Diosmin

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
AhR

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
520-27-4

>  <URL> (1,717)
http://selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,718)
2378

>  <Formula> (1,718)
C24H30ClNO3

>  <MolWeight> (1,718)
415.9529

>  <Cat> (1,718)
S2462

>  <Name> (1,718)
Donepezil HCl

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
AChR

>  <Form> (1,718)
Hydrochloride

>  <CAS> (1,718)
120011-70-3

>  <URL> (1,718)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/04092413262D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,719)
2379

>  <Formula> (1,719)
C35H38Cl2N8O4

>  <MolWeight> (1,719)
705.63342

>  <Cat> (1,719)
S2476

>  <Name> (1,719)
Itraconazole?(R 51211)

>  <Synonyms> (1,719)
R 51211

>  <Target> (1,719)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (1,719)
free base

>  <CAS> (1,719)
84625-61-6

>  <URL> (1,719)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/04092413262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,720)
2380

>  <Formula> (1,720)
C12H19BrN2O2

>  <MolWeight> (1,720)
303.19546

>  <Cat> (1,720)
S2490

>  <Name> (1,720)
Neostigmine Bromide

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
AChR

>  <Form> (1,720)
Bromide

>  <CAS> (1,720)
114-80-7

>  <URL> (1,720)
http://selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
2381

>  <Formula> (1,721)
C13H23NO7S

>  <MolWeight> (1,721)
337.38922

>  <Cat> (1,721)
S2507

>  <Name> (1,721)
Salbutamol Sulfate

>  <Synonyms> (1,721)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,721)
Adrenergic Receptor

>  <Form> (1,721)
Sulfate

>  <CAS> (1,721)
51022-70-9

>  <URL> (1,721)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
ly404039.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,722)
2384

>  <Formula> (1,722)
C7H9NO6S

>  <MolWeight> (1,722)
235.21446

>  <Cat> (1,722)
S6001

>  <Name> (1,722)
pomaglumetad (LY404039)

>  <Synonyms> (1,722)
N/A

>  <Target> (1,722)
GluR

>  <Form> (1,722)
Free Base

>  <CAS> (1,722)
635318-11-5

>  <URL> (1,722)
http://selleckchem.com/products/LY2140023(LY404039).html

$$$$
untitled.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
2386

>  <Formula> (1,723)
C15H9FN2O3

>  <MolWeight> (1,723)
284.2419632

>  <Cat> (1,723)
S6003

>  <Name> (1,723)
Ataluren (PTC124)

>  <Synonyms> (1,723)
N/A

>  <Target> (1,723)
CFTR

>  <Form> (1,723)
free base

>  <CAS> (1,723)
775304-57-9

>  <URL> (1,723)
http://selleckchem.com/products/PTC124.html

$$$$
untitled.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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S6005

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VX-702

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N/A

>  <Target> (1,724)
p38 MAPK

>  <Form> (1,724)
free base

>  <CAS> (1,724)
745833-23-2

>  <URL> (1,724)
http://selleckchem.com/products/VX-702.html

$$$$
Ketanserin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,725)
2389

>  <Formula> (1,725)
C22H22FN3O3

>  <MolWeight> (1,725)
395.4267832

>  <Cat> (1,725)
S2232

>  <Name> (1,725)
Ketanserin

>  <Synonyms> (1,725)
R41468, Ketanserinum

>  <Target> (1,725)
5-HT Receptor

>  <Form> (1,725)
Free Base

>  <CAS> (1,725)
74050-98-9

>  <URL> (1,725)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,726)
2391

>  <Formula> (1,726)
C8H9ClN4

>  <MolWeight> (1,726)
196.63686

>  <Cat> (1,726)
S2562

>  <Name> (1,726)
Hydralazine HCl

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
Potassium Channel

>  <Form> (1,726)
Hydrochloride

>  <CAS> (1,726)
304-20-1

>  <URL> (1,726)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,727)
2392

>  <Formula> (1,727)
C32H41N9O4

>  <MolWeight> (1,727)
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>  <Cat> (1,727)
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>  <Name> (1,727)
Gedatolisib (PKI-587)

>  <Synonyms> (1,727)
PF-05212384

>  <Target> (1,727)
mTOR,PI3K

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
1197160-78-3

>  <URL> (1,727)
http://selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/04092413262D

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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  2  0  0  0  0
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 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,728)
2393

>  <Formula> (1,728)
C26H24F4N6O

>  <MolWeight> (1,728)
512.5019728

>  <Cat> (1,728)
S2157

>  <Name> (1,728)
Taladegib (LY2940680)

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Hedgehog/Smoothened

>  <Form> (1,728)
free base

>  <CAS> (1,728)
1258861-20-9

>  <URL> (1,728)
http://selleckchem.com/products/ly2940680.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/04092413262D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,729)
2395

>  <Formula> (1,729)
C6H13Cl2N7O3

>  <MolWeight> (1,729)
302.11852

>  <Cat> (1,729)
S2560

>  <Name> (1,729)
Amiloride HCl dihydrate

>  <Synonyms> (1,729)
MK-870 hydrochloride dihydrate

>  <Target> (1,729)
Sodium Channel

>  <Form> (1,729)
hydrochloride & dihydrate

>  <CAS> (1,729)
17440-83-4

>  <URL> (1,729)
http://selleckchem.com/products/amilorida.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04092413262D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
2396

>  <Formula> (1,730)
C25H19NO3S

>  <MolWeight> (1,730)
413.48826

>  <Cat> (1,730)
S2638

>  <Name> (1,730)
NU7441 (KU-57788)

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (1,730)
free base

>  <CAS> (1,730)
503468-95-9

>  <URL> (1,730)
http://selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1449    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,731)
2397

>  <Formula> (1,731)
C15H18BrN7

>  <MolWeight> (1,731)
376.25432

>  <Cat> (1,731)
S2735

>  <Name> (1,731)
MK-8776 (SCH 900776)

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
CDK,Chk

>  <Form> (1,731)
Free Base

>  <CAS> (1,731)
891494-63-6

>  <URL> (1,731)
http://selleckchem.com/products/sch-900776.html

$$$$
Adenine sulfate.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
2398

>  <Formula> (1,732)
C10H12N10O4S

>  <MolWeight> (1,732)
368.33188

>  <Cat> (1,732)
S1982

>  <Name> (1,732)
Adenine sulfate

>  <Synonyms> (1,732)
Adenine hemisulfate

>  <Target> (1,732)
DNA/RNA Synthesis

>  <Form> (1,732)
Sulfate

>  <CAS> (1,732)
321-30-2

>  <URL> (1,732)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
2400

>  <Formula> (1,733)
C25H29Cl3N2

>  <MolWeight> (1,733)
463.87016

>  <Cat> (1,733)
S1986

>  <Name> (1,733)
Meclizine 2HCl

>  <Synonyms> (1,733)
NSC 28728,Meclozine dihydrochloride

>  <Target> (1,733)
CAR,Histamine Receptor

>  <Form> (1,733)
Dihydrochloride

>  <CAS> (1,733)
1104-22-9

>  <URL> (1,733)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04092413262D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
2401

>  <Formula> (1,734)
C12H20ClN3O

>  <MolWeight> (1,734)
257.7597

>  <Cat> (1,734)
S1995

>  <Name> (1,734)
Procarbazine HCl

>  <Synonyms> (1,734)
NSC-77213 HCl

>  <Target> (1,734)
DNA/RNA Synthesis

>  <Form> (1,734)
Hydrochloride

>  <CAS> (1,734)
366-70-1

>  <URL> (1,734)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
2402

>  <Formula> (1,735)
C14H15Cl2NS

>  <MolWeight> (1,735)
300.2466

>  <Cat> (1,735)
S1984

>  <Name> (1,735)
Ticlopidine HCl

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
P2 Receptor

>  <Form> (1,735)
Hydrochloride

>  <CAS> (1,735)
53885-35-1

>  <URL> (1,735)
http://selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,736)
2403

>  <Formula> (1,736)
C19H23Cl2N5O

>  <MolWeight> (1,736)
408.32482

>  <Cat> (1,736)
S2582

>  <Name> (1,736)
Trazodone HCl

>  <Synonyms> (1,736)
AF-1161, KB-831

>  <Target> (1,736)
5-HT Receptor

>  <Form> (1,736)
Hydrochloride

>  <CAS> (1,736)
25332-39-2

>  <URL> (1,736)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/04092413262D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
2404

>  <Formula> (1,737)
C23H14Na2O11

>  <MolWeight> (1,737)
512.3302

>  <Cat> (1,737)
S1911

>  <Name> (1,737)
Disodium Cromoglycate

>  <Synonyms> (1,737)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (1,737)
Calcium Channel

>  <Form> (1,737)
Disodium Salt

>  <CAS> (1,737)
15826-37-6

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

$$$$
Epalrestat.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 15 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,738)
2405

>  <Formula> (1,738)
C15H13NO3S2

>  <MolWeight> (1,738)
319.39862

>  <Cat> (1,738)
S2035

>  <Name> (1,738)
Epalrestat (ONO-2235)

>  <Synonyms> (1,738)
ONO-2235

>  <Target> (1,738)
Aldose Reductase,Carbohydrate Metabolism

>  <Form> (1,738)
free base

>  <CAS> (1,738)
82159-09-9

>  <URL> (1,738)
http://selleckchem.com/products/epalrestat.html

$$$$
Flubendazole.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
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M  END
>  <Mol_ID> (1,739)
2407

>  <Formula> (1,739)
C16H12FN3O3

>  <MolWeight> (1,739)
313.2831832

>  <Cat> (1,739)
S1837

>  <Name> (1,739)
Flubendazole

>  <Synonyms> (1,739)
Flumoxanal, NSC 313680

>  <Target> (1,739)
Autophagy,Parasite

>  <Form> (1,739)
free base

>  <CAS> (1,739)
31430-15-6

>  <URL> (1,739)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Etidronate.cdx
csChFnd80/04092413262D

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    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
2411

>  <Formula> (1,740)
C2H8O7P2

>  <MolWeight> (1,740)
206.028242

>  <Cat> (1,740)
S1857

>  <Name> (1,740)
Etidronate

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
phosphatase

>  <Form> (1,740)
free base

>  <CAS> (1,740)
2809-21-4

>  <URL> (1,740)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
Lornoxicam.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,741)
2412

>  <Formula> (1,741)
C13H10ClN3O4S2

>  <MolWeight> (1,741)
371.8192

>  <Cat> (1,741)
S2047

>  <Name> (1,741)
Lornoxicam

>  <Synonyms> (1,741)
Chlortenoxicam

>  <Target> (1,741)
COX

>  <Form> (1,741)
free base

>  <CAS> (1,741)
70374-39-9

>  <URL> (1,741)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/04092413262D

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    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,742)
2414

>  <Formula> (1,742)
C26H31BrN8O

>  <MolWeight> (1,742)
551.48134

>  <Cat> (1,742)
S2744

>  <Name> (1,742)
CCT137690

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Aurora Kinase

>  <Form> (1,742)
Free Base

>  <CAS> (1,742)
1095382-05-0

>  <URL> (1,742)
http://selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/04092413262D

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P22077

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N/A

>  <Target> (1,743)
DUB

>  <Form> (1,743)
free base

>  <CAS> (1,743)
1247819-59-5

>  <URL> (1,743)
http://selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/04092413262D

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2416

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C7H5N5S2

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223.2781

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S7130

>  <Name> (1,744)
PR-619

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N/A

>  <Target> (1,744)
Autophagy,DUB

>  <Form> (1,744)
free base

>  <CAS> (1,744)
2645-32-1

>  <URL> (1,744)
http://selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,745)
2417

>  <Formula> (1,745)
C25H21N3O

>  <MolWeight> (1,745)
379.45374

>  <Cat> (1,745)
S7037

>  <Name> (1,745)
Wnt-C59 (C59)

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
PORCN

>  <Form> (1,745)
free base

>  <CAS> (1,745)
1243243-89-1

>  <URL> (1,745)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,746)
2420

>  <Formula> (1,746)
C17H20ClNO

>  <MolWeight> (1,746)
289.7998

>  <Cat> (1,746)
S4180

>  <Name> (1,746)
Nefopam HCl

>  <Synonyms> (1,746)
Fenazoxine hydrochloride

>  <Target> (1,746)
Sodium Channel

>  <Form> (1,746)
Hydrochloride

>  <CAS> (1,746)
23327-57-3

>  <URL> (1,746)
http://selleckchem.com/products/nefopam-hcl.html

$$$$
NLG-919.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,747)
2421

>  <Formula> (1,747)
C18H22N2O

>  <MolWeight> (1,747)
282.38008

>  <Cat> (1,747)
S7111

>  <Name> (1,747)
IDO-IN-2

>  <Synonyms> (1,747)
RG 6078, NLG-919 analogue, GDC-0919 analogue

>  <Target> (1,747)
IDO/TDO

>  <Form> (1,747)
free base

>  <CAS> (1,747)
1402836-58-1

>  <URL> (1,747)
http://selleckchem.com/products/nlg919.html

$$$$
Sodium ascorbate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,748)
2424

>  <Formula> (1,748)
C6H10NaO6

>  <MolWeight> (1,748)
201.12977

>  <Cat> (1,748)
S4245

>  <Name> (1,748)
Sodium ascorbate

>  <Synonyms> (1,748)
Sodium Vitamin C

>  <Target> (1,748)
Vitamin

>  <Form> (1,748)
Sodium Salt

>  <CAS> (1,748)
134-03-2

>  <URL> (1,748)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
DBeQ.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,749)
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>  <Formula> (1,749)
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>  <MolWeight> (1,749)
340.421

>  <Cat> (1,749)
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>  <Name> (1,749)
DBeQ

>  <Synonyms> (1,749)
JRF 12

>  <Target> (1,749)
p97

>  <Form> (1,749)
free base

>  <CAS> (1,749)
177355-84-9

>  <URL> (1,749)
http://selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,750)
2429

>  <Formula> (1,750)
C25H34N6O3S

>  <MolWeight> (1,750)
498.64086

>  <Cat> (1,750)
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>  <Name> (1,750)
GDC-0152

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
IAP

>  <Form> (1,750)
free base

>  <CAS> (1,750)
873652-48-3

>  <URL> (1,750)
http://selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,751)
2430

>  <Formula> (1,751)
C15H27N5O5

>  <MolWeight> (1,751)
357.40538

>  <Cat> (1,751)
S7379

>  <Name> (1,751)
E-64

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,751)
free base

>  <CAS> (1,751)
66701-25-5

>  <URL> (1,751)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/04092413262D

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>  <Formula> (1,752)
C17H13N3O7

>  <MolWeight> (1,752)
371.30102

>  <Cat> (1,752)
S7129

>  <Name> (1,752)
PYR-41

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Apoptosis related,E1 Activating

>  <Form> (1,752)
free base

>  <CAS> (1,752)
418805-02-4

>  <URL> (1,752)
http://selleckchem.com/products/pyr-41.html

$$$$
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Akt

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free base

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305834-79-1

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http://selleckchem.com/products/sc79.html

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1207293-36-4

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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,757)
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>  <Formula> (1,757)
C21H22O5

>  <MolWeight> (1,757)
354.39638

>  <Cat> (1,757)
S7889

>  <Name> (1,757)
Xanthohumol

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,757)
free base

>  <CAS> (1,757)
6754-58-1

>  <URL> (1,757)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,758)
2437

>  <Formula> (1,758)
C24H16F3N5

>  <MolWeight> (1,758)
431.4125496

>  <Cat> (1,758)
S7731

>  <Name> (1,758)
AZD3839

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
BACE

>  <Form> (1,758)
free base

>  <CAS> (1,758)
1227163-84-9

>  <URL> (1,758)
http://selleckchem.com/products/azd3839.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,759)
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>  <Formula> (1,759)
C31H38N8O3

>  <MolWeight> (1,759)
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>  <Cat> (1,759)
S7584

>  <Name> (1,759)
LRRK2-IN-1

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
LRRK2

>  <Form> (1,759)
free base

>  <CAS> (1,759)
1234480-84-2

>  <URL> (1,759)
http://selleckchem.com/products/lrrk2-in-1.html

$$$$
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csChFnd80/04092413262D

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>  <Formula> (1,760)
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Cyclo(RGDyK)

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
Integrin

>  <Form> (1,760)
ditrifluoroacetic acid

>  <CAS> (1,760)
250612-42-1

>  <URL> (1,760)
http://selleckchem.com/products/cyclo-rgdyk.html

$$$$
NPS-1034.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,761)
2440

>  <Formula> (1,761)
C31H23F2N5O3

>  <MolWeight> (1,761)
551.5428264

>  <Cat> (1,761)
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>  <Name> (1,761)
NPS-1034

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Axl,c-Met

>  <Form> (1,761)
free base

>  <CAS> (1,761)
1221713-92-3

>  <URL> (1,761)
http://selleckchem.com/products/nps-1034.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,762)
2441

>  <Formula> (1,762)
C22H28FNa2O8P

>  <MolWeight> (1,762)
516.4046242

>  <Cat> (1,762)
S4028

>  <Name> (1,762)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,762)
Dexamethasone?21-phosphate disodium salt

>  <Target> (1,762)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (1,762)
Disodium salt

>  <CAS> (1,762)
55203-24-2

>  <URL> (1,762)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/04092413262D

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 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,763)
2442

>  <Formula> (1,763)
C26H32ClN2O8PS

>  <MolWeight> (1,763)
599.032641

>  <Cat> (1,763)
S7423

>  <Name> (1,763)
KN-93 Phosphate

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Autophagy,CaMK

>  <Form> (1,763)
Phosphate

>  <CAS> (1,763)
1188890-41-6

>  <URL> (1,763)
http://selleckchem.com/products/kn-93-phosphate.html

$$$$
S4117.cdx
csChFnd80/04092413262D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,764)
2444

>  <Formula> (1,764)
C5H15N3O8P2

>  <MolWeight> (1,764)
307.135422

>  <Cat> (1,764)
S4117

>  <Name> (1,764)
Histamine Phosphate

>  <Synonyms> (1,764)
Histamine diphosphate

>  <Target> (1,764)
Histamine Receptor

>  <Form> (1,764)
Phosphate

>  <CAS> (1,764)
51-74-1

>  <URL> (1,764)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
Dyngo-4a.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 17 24  1  0  0  0  0
 11 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,765)
2445

>  <Formula> (1,765)
C18H14N2O5

>  <MolWeight> (1,765)
338.31416

>  <Cat> (1,765)
S7163

>  <Name> (1,765)
Dyngo-4a

>  <Synonyms> (1,765)
Hydroxy-Dynasore

>  <Target> (1,765)
Dynamin

>  <Form> (1,765)
free base

>  <CAS> (1,765)
1256493-34-1

>  <URL> (1,765)
http://selleckchem.com/products/dyngo-4a.html

$$$$
AMI-1.cdx
csChFnd80/04092413262D

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 22 17  1  0  0  0  0
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 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,766)
2446

>  <Formula> (1,766)
C21H14N2Na2O9S2

>  <MolWeight> (1,766)
548.4534

>  <Cat> (1,766)
S7884

>  <Name> (1,766)
AMI-1

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Histone Methyltransferase,PRMT

>  <Form> (1,766)
disodium salt

>  <CAS> (1,766)
20324-87-2

>  <URL> (1,766)
http://selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,767)
2447

>  <Formula> (1,767)
C16H14FIN4O3

>  <MolWeight> (1,767)
456.2102332

>  <Cat> (1,767)
S7553

>  <Name> (1,767)
GDC-0623

>  <Synonyms> (1,767)
G-868

>  <Target> (1,767)
MEK

>  <Form> (1,767)
free base

>  <CAS> (1,767)
1168091-68-6

>  <URL> (1,767)
http://selleckchem.com/products/gdc-0623.html

$$$$
G007-LK.cdx
csChFnd80/04092413262D

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1276553-09-3

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http://selleckchem.com/products/pf-4989216.html

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csChFnd80/04092413262D

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1627494-13-6

>  <URL> (1,770)
http://selleckchem.com/products/azd8186.html

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csChFnd80/04092413262D

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dbcAMP

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M  END
>  <Mol_ID> (1,772)
2453

>  <Formula> (1,772)
C21H27N3O5

>  <MolWeight> (1,772)
401.45618

>  <Cat> (1,772)
S4382

>  <Name> (1,772)
Pyrilamine Maleate

>  <Synonyms> (1,772)
Mepyramine Maleate

>  <Target> (1,772)
Histamine Receptor

>  <Form> (1,772)
maleate

>  <CAS> (1,772)
59-33-6

>  <URL> (1,772)
https://www.selleckchem.com/products/pyrilamine-maleate.html

$$$$
RTA 408.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,773)
2454

>  <Formula> (1,773)
C33H44F2N2O3

>  <MolWeight> (1,773)
554.7108664

>  <Cat> (1,773)
S7672

>  <Name> (1,773)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
NF-¦ÊB,Nrf2

>  <Form> (1,773)
free base

>  <CAS> (1,773)
1474034-05-3

>  <URL> (1,773)
http://selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/04092413262D

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M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,774)
2455

>  <Formula> (1,774)
C10H10BrN5NaO6P

>  <MolWeight> (1,774)
430.083831

>  <Cat> (1,774)
S7857

>  <Name> (1,774)
8-Bromo-cAMP

>  <Synonyms> (1,774)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (1,774)
PKA

>  <Form> (1,774)
sodium salt

>  <CAS> (1,774)
76939-46-3

>  <URL> (1,774)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,775)
2456

>  <Formula> (1,775)
C11H13BrFN7O4S

>  <MolWeight> (1,775)
438.2328232

>  <Cat> (1,775)
S7910

>  <Name> (1,775)
Epacadostat (INCB024360)

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
IDO/TDO

>  <Form> (1,775)
free base

>  <CAS> (1,775)
1204669-58-8

>  <URL> (1,775)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/04092413262D

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N/A

>  <Target> (1,776)
FGFR

>  <Form> (1,776)
Free Base

>  <CAS> (1,776)
1538604-68-0

>  <URL> (1,776)
http://selleckchem.com/products/blu9931.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,777)
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>  <Formula> (1,777)
C28H29Cl2N3OS

>  <MolWeight> (1,777)
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>  <Cat> (1,777)
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>  <Name> (1,777)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
Hedgehog/Smoothened

>  <Form> (1,777)
Hydrochloride

>  <CAS> (1,777)
2095432-58-7

>  <URL> (1,777)
http://selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TP-0903.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,778)
2459

>  <Formula> (1,778)
C24H30ClN7O2S

>  <MolWeight> (1,778)
516.0587

>  <Cat> (1,778)
S7846

>  <Name> (1,778)
Dubermatinib(TP-0903)

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
Apoptosis related,Axl

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
1341200-45-0

>  <URL> (1,778)
http://selleckchem.com/products/tp-0903.html

$$$$
TH287.cdx
csChFnd80/04092413262D

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>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
MTH1,NUDIX

>  <Form> (1,779)
free base

>  <CAS> (1,779)
1609960-30-6

>  <URL> (1,779)
http://selleckchem.com/products/th287.html

$$$$
BQ-123.cdx
csChFnd80/04092413262D

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Endothelin Receptor

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free base

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136553-81-6

>  <URL> (1,780)
http://selleckchem.com/products/bq-123.html

$$$$
GSK503.cdx
csChFnd80/04092413262D

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>  <Name> (1,781)
GSK503

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
EZH1/2,Histone Methyltransferase

>  <Form> (1,781)
free base

>  <CAS> (1,781)
1346572-63-1

>  <URL> (1,781)
http://selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
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S7864

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Oltipraz

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>  <Target> (1,782)
Nrf2

>  <Form> (1,782)
free base

>  <CAS> (1,782)
64224-21-1

>  <URL> (1,782)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/04092413262D

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>  <Formula> (1,783)
C28H32O6

>  <MolWeight> (1,783)
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>  <Cat> (1,783)
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>  <Name> (1,783)
FLLL32

>  <Synonyms> (1,783)
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>  <Target> (1,783)
IFN,Interleukins,JAK

>  <Form> (1,783)
free base

>  <CAS> (1,783)
1226895-15-3

>  <URL> (1,783)
http://selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,784)
2465

>  <Formula> (1,784)
C9H11BrN2O5

>  <MolWeight> (1,784)
307.09804

>  <Cat> (1,784)
S7918

>  <Name> (1,784)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,784)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (1,784)
DNA/RNA Synthesis

>  <Form> (1,784)
free base

>  <CAS> (1,784)
59-14-3

>  <URL> (1,784)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,785)
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>  <Formula> (1,785)
C5H6Na2O5

>  <MolWeight> (1,785)
192.07768

>  <Cat> (1,785)
S7873

>  <Name> (1,785)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,785)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (1,785)
ROS

>  <Form> (1,785)
disodium salt

>  <CAS> (1,785)
103404-90-6

>  <URL> (1,785)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,786)
2468

>  <Formula> (1,786)
C24H28N8O2

>  <MolWeight> (1,786)
460.53152

>  <Cat> (1,786)
S7103

>  <Name> (1,786)
Taselisib (GDC 0032)

>  <Synonyms> (1,786)
RG7604

>  <Target> (1,786)
PI3K

>  <Form> (1,786)
free base

>  <CAS> (1,786)
1282512-48-4

>  <URL> (1,786)
http://selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,787)
2469

>  <Formula> (1,787)
C25H31N3O4

>  <MolWeight> (1,787)
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>  <Cat> (1,787)
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>  <Name> (1,787)
CPI-360

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
EZH1/2,Histone Methyltransferase

>  <Form> (1,787)
free base

>  <CAS> (1,787)
1802175-06-9

>  <URL> (1,787)
http://selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,788)
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>  <Formula> (1,788)
C25H24N6O3

>  <MolWeight> (1,788)
456.49646

>  <Cat> (1,788)
S7877

>  <Name> (1,788)
ONO-4059 analogue

>  <Synonyms> (1,788)
ONO-WG-307

>  <Target> (1,788)
BTK

>  <Form> (1,788)
free base

>  <CAS> (1,788)
1351635-67-0

>  <URL> (1,788)
http://selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    4.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
2471

>  <Formula> (1,789)
C11H10N2O2S

>  <MolWeight> (1,789)
234.2743

>  <Cat> (1,789)
S7914

>  <Name> (1,789)
Isoxazole 9 (ISX-9)

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (1,789)
free base

>  <CAS> (1,789)
832115-62-5

>  <URL> (1,789)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/04092413262D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,790)
2472

>  <Formula> (1,790)
C25H32O13

>  <MolWeight> (1,790)
540.51378

>  <Cat> (1,790)
S7867

>  <Name> (1,790)
Oleuropein

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,790)
free base

>  <CAS> (1,790)
32619-42-4

>  <URL> (1,790)
http://selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/04092413262D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,791)
2473

>  <Formula> (1,791)
C39H67N5O7

>  <MolWeight> (1,791)
717.97858

>  <Cat> (1,791)
S7721

>  <Name> (1,791)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,791)
SGD-1010

>  <Target> (1,791)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,791)
free base

>  <CAS> (1,791)
474645-27-7

>  <URL> (1,791)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,792)
2475

>  <Formula> (1,792)
C20H18FNO4

>  <MolWeight> (1,792)
355.3596232

>  <Cat> (1,792)
S7262

>  <Name> (1,792)
Vidofludimus

>  <Synonyms> (1,792)
SC12267, 4SC-101

>  <Target> (1,792)
COVID-19,Dehydrogenase

>  <Form> (1,792)
free base

>  <CAS> (1,792)
717824-30-1

>  <URL> (1,792)
http://selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,793)
2476

>  <Formula> (1,793)
C27H41F2N5O

>  <MolWeight> (1,793)
489.6441464

>  <Cat> (1,793)
S8018

>  <Name> (1,793)
Nirogacestat (PF-03084014)

>  <Synonyms> (1,793)
PF-3084014

>  <Target> (1,793)
Apoptosis related,Secretase

>  <Form> (1,793)
free base

>  <CAS> (1,793)
1290543-63-3

>  <URL> (1,793)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,794)
2477

>  <Formula> (1,794)
C25H29N3O3

>  <MolWeight> (1,794)
419.51606

>  <Cat> (1,794)
S7912

>  <Name> (1,794)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
PD-1/PD-L1

>  <Form> (1,794)
free base

>  <CAS> (1,794)
1675203-84-5

>  <URL> (1,794)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,795)
2478

>  <Formula> (1,795)
C24H16F3NO4

>  <MolWeight> (1,795)
439.3833496

>  <Cat> (1,795)
S7922

>  <Name> (1,795)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
PAI-1

>  <Form> (1,795)
free base

>  <CAS> (1,795)
393105-53-8

>  <URL> (1,795)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/04092413262D

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1619994-68-1

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Apoptosis related,Autophagy,ULK

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1884220-36-3

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p38 MAPK

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free base

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193551-21-2

>  <URL> (1,798)
http://selleckchem.com/products/sb239063.html

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ATM/ATR

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Prostaglandin Receptor

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free base

>  <CAS> (1,800)
1078166-57-0

>  <URL> (1,800)
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DDR

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free base

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1449685-96-4

>  <URL> (1,801)
http://selleckchem.com/products/ddr1-in-1.html

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>  <Target> (1,802)
FGFR,PDGFR,VEGFR

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free base

>  <CAS> (1,802)
215543-92-3

>  <URL> (1,802)
http://selleckchem.com/products/su5402.html

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free base

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1624602-30-7

>  <URL> (1,803)
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M  CFW  15 BOND_GSTEREO 5
M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,804)
2488

>  <Formula> (1,804)
C28H41ClN6O

>  <MolWeight> (1,804)
513.11774

>  <Cat> (1,804)
S7576

>  <Name> (1,804)
UNC2025 HCl

>  <Synonyms> (1,804)
UNC2025 hydrochloride

>  <Target> (1,804)
Axl,FLT3,Mertk,Tyro3

>  <Form> (1,804)
hydrochloride salt

>  <CAS> (1,804)
2070015-17-5

>  <URL> (1,804)
http://selleckchem.com/products/unc-2025.html

$$$$
P7C3.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,805)
2489

>  <Formula> (1,805)
C21H18Br2N2O

>  <MolWeight> (1,805)
474.18842

>  <Cat> (1,805)
S7968

>  <Name> (1,805)
P7C3

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
NAMPT

>  <Form> (1,805)
free base

>  <CAS> (1,805)
301353-96-8

>  <URL> (1,805)
http://selleckchem.com/products/p7c3.html

$$$$
ONC201.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,806)
2490

>  <Formula> (1,806)
C24H26N4O

>  <MolWeight> (1,806)
386.48944

>  <Cat> (1,806)
S7963

>  <Name> (1,806)
TIC10 (ONC201)

>  <Synonyms> (1,806)
ONC201

>  <Target> (1,806)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,806)
free base

>  <CAS> (1,806)
1616632-77-9

>  <URL> (1,806)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,807)
2491

>  <Formula> (1,807)
C34H29N7O

>  <MolWeight> (1,807)
551.64036

>  <Cat> (1,807)
S7776

>  <Name> (1,807)
Akti-1/2

>  <Synonyms> (1,807)
Akt Inhibitor VIII

>  <Target> (1,807)
Akt,Apoptosis related

>  <Form> (1,807)
free base

>  <CAS> (1,807)
612847-09-3

>  <URL> (1,807)
http://selleckchem.com/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,812)
2496

>  <Formula> (1,812)
C19H19ClN6O2

>  <MolWeight> (1,812)
398.84616

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S7559

>  <Name> (1,812)
Darolutamide (ODM-201)

>  <Synonyms> (1,812)
BAY-1841788

>  <Target> (1,812)
Androgen Receptor

>  <Form> (1,812)
free base

>  <CAS> (1,812)
1297538-32-9

>  <URL> (1,812)
http://selleckchem.com/products/odm-201.html

$$$$
AZD3264.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,813)
2497

>  <Formula> (1,813)
C21H23N5O4S

>  <MolWeight> (1,813)
441.50342

>  <Cat> (1,813)
S7851

>  <Name> (1,813)
AZD3264

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
I¦ÊB/IKK

>  <Form> (1,813)
free base

>  <CAS> (1,813)
1609281-86-8

>  <URL> (1,813)
http://selleckchem.com/products/azd3264.html

$$$$
BAY 1895344.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,814)
2500

>  <Formula> (1,814)
C20H22ClN7O

>  <MolWeight> (1,814)
411.88798

>  <Cat> (1,814)
S8666

>  <Name> (1,814)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (1,814)
BAY-1895344 HCl

>  <Target> (1,814)
ATM/ATR

>  <Form> (1,814)
hydrochloride

>  <CAS> (1,814)
1876467-74-1(free base)

>  <URL> (1,814)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,815)
2501

>  <Formula> (1,815)
C21H25ClN2O2

>  <MolWeight> (1,815)
372.8884

>  <Cat> (1,815)
S8483

>  <Name> (1,815)
CBL0137 HCl

>  <Synonyms> (1,815)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (1,815)
NF-¦ÊB,p53

>  <Form> (1,815)
HCl

>  <CAS> (1,815)
1197397-89-9

>  <URL> (1,815)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5120 Elemicin.cdx
csChFnd80/04092413262D

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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,816)
2503

>  <Formula> (1,816)
C12H16O3

>  <MolWeight> (1,816)
208.25364

>  <Cat> (1,816)
S5120

>  <Name> (1,816)
Elemicin

>  <Synonyms> (1,816)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,816)
SCD

>  <Form> (1,816)
free base

>  <CAS> (1,816)
487-11-6

>  <URL> (1,816)
http://selleckchem.com/products/elemicin.html

$$$$
S5121 Phytol.cdx
csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
2504

>  <Formula> (1,817)
C20H40O

>  <MolWeight> (1,817)
296.531

>  <Cat> (1,817)
S5121

>  <Name> (1,817)
Phytol

>  <Synonyms> (1,817)
Trans-Phytol

>  <Target> (1,817)
PPAR

>  <Form> (1,817)
free base

>  <CAS> (1,817)
150-86-7

>  <URL> (1,817)
http://selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
2507

>  <Formula> (1,818)
C8H16O2

>  <MolWeight> (1,818)
144.21144

>  <Cat> (1,818)
S3944

>  <Name> (1,818)
Valproic acid (VPA)

>  <Synonyms> (1,818)
2-Propylvaleric Acid, Valproate

>  <Target> (1,818)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,818)
free base

>  <CAS> (1,818)
99-66-1

>  <URL> (1,818)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,819)
2510

>  <Formula> (1,819)
C8H8O3

>  <MolWeight> (1,819)
152.14732

>  <Cat> (1,819)
S3756

>  <Name> (1,819)
Methyl salicylate

>  <Synonyms> (1,819)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,819)
TRP Channel

>  <Form> (1,819)
free base

>  <CAS> (1,819)
119-36-8

>  <URL> (1,819)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,820)
2511

>  <Formula> (1,820)
C9H8O

>  <MolWeight> (1,820)
132.15922

>  <Cat> (1,820)
S3763

>  <Name> (1,820)
Cinnamaldehyde

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
TRP Channel

>  <Form> (1,820)
free base

>  <CAS> (1,820)
14371-10-9

>  <URL> (1,820)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0841    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    7.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    0.6564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
2513

>  <Formula> (1,821)
C19H21NO2

>  <MolWeight> (1,821)
295.37554

>  <Cat> (1,821)
S3821

>  <Name> (1,821)
Nuciferine

>  <Synonyms> (1,821)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (1,821)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (1,821)
free base

>  <CAS> (1,821)
475-83-2

>  <URL> (1,821)
http://selleckchem.com/products/nuciferine.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/04092413262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
2514

>  <Formula> (1,822)
C5H11NO2Se

>  <MolWeight> (1,822)
196.10634

>  <Cat> (1,822)
S3973

>  <Name> (1,822)
L-SelenoMethionine

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
ROS

>  <Form> (1,822)
free base

>  <CAS> (1,822)
3211-76-5

>  <URL> (1,822)
http://selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,823)
2515

>  <Formula> (1,823)
C24H23F3N4O

>  <MolWeight> (1,823)
440.4608296

>  <Cat> (1,823)
S8673

>  <Name> (1,823)
ONC212

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
GPR

>  <Form> (1,823)
free base

>  <CAS> (1,823)
1807861-48-8

>  <URL> (1,823)
http://selleckchem.com/products/onc212.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,824)
2516

>  <Formula> (1,824)
C54H83NaO23

>  <MolWeight> (1,824)
1123.21279

>  <Cat> (1,824)
S3770

>  <Name> (1,824)
Sodium Aescinate

>  <Synonyms> (1,824)
Escin sodium salt

>  <Target> (1,824)
NF-¦ÊB

>  <Form> (1,824)
sodium salt

>  <CAS> (1,824)
20977-05-3

>  <URL> (1,824)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S5101 Tabersonine hydrochloride.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5423    4.3913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,825)
2517

>  <Formula> (1,825)
C21H25ClN2O2

>  <MolWeight> (1,825)
372.8884

>  <Cat> (1,825)
S5101

>  <Name> (1,825)
Tabersonine hydrochloride

>  <Synonyms> (1,825)
N/A

>  <Target> (1,825)
Beta Amyloid

>  <Form> (1,825)
hydrochloride

>  <CAS> (1,825)
29479-00-3

>  <URL> (1,825)
http://selleckchem.com/products/tabersonine-hydrochloride.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,826)
2518

>  <Formula> (1,826)
C10H14O

>  <MolWeight> (1,826)
150.21756

>  <Cat> (1,826)
S3788

>  <Name> (1,826)
Carvacrol

>  <Synonyms> (1,826)
cymophenol

>  <Target> (1,826)
AChR

>  <Form> (1,826)
free base

>  <CAS> (1,826)
499-75-2

>  <URL> (1,826)
http://selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04092413262D

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C6H13NO2

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>  <Name> (1,827)
L-Leucine

>  <Synonyms> (1,827)
(S)-Leucine, Leu

>  <Target> (1,827)
mTOR

>  <Form> (1,827)
free base

>  <CAS> (1,827)
61-90-5

>  <URL> (1,827)
http://selleckchem.com/products/l-leucine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/04092413262D

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C17H15N9

>  <MolWeight> (1,828)
345.3613

>  <Cat> (1,828)
S7674

>  <Name> (1,828)
Savolitinib (AZD6094)

>  <Synonyms> (1,828)
HMPL-504, Volitinib

>  <Target> (1,828)
c-Met

>  <Form> (1,828)
free base

>  <CAS> (1,828)
1313725-88-0

>  <URL> (1,828)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
WT161.cdx
csChFnd80/04092413262D

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2533

>  <Formula> (1,829)
C27H30N4O3

>  <MolWeight> (1,829)
458.5521

>  <Cat> (1,829)
S8495

>  <Name> (1,829)
WT161

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Apoptosis related,HDAC

>  <Form> (1,829)
free base

>  <CAS> (1,829)
1206731-57-8

>  <URL> (1,829)
http://selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/04092413262D

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2534

>  <Formula> (1,830)
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>  <Cat> (1,830)
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BTSA1

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>  <Target> (1,830)
Bcl-2

>  <Form> (1,830)
free base

>  <CAS> (1,830)
314761-14-3

>  <URL> (1,830)
http://selleckchem.com/products/btsa1.html

$$$$
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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,831)
2538

>  <Formula> (1,831)
C36H60O2

>  <MolWeight> (1,831)
524.8604

>  <Cat> (1,831)
S4126

>  <Name> (1,831)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (1,831)
Vitamin A palmitate

>  <Target> (1,831)
Vitamin

>  <Form> (1,831)
Free Base

>  <CAS> (1,831)
79-81-2

>  <URL> (1,831)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,832)
2539

>  <Formula> (1,832)
C17H20N6O4S

>  <MolWeight> (1,832)
404.4435

>  <Cat> (1,832)
S7233

>  <Name> (1,832)
Bromosporine

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
Epigenetic Reader Domain

>  <Form> (1,832)
free base

>  <CAS> (1,832)
1619994-69-2

>  <URL> (1,832)
http://selleckchem.com/products/bromosporine.html

$$$$
14028-44-5.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,833)
2540

>  <Formula> (1,833)
C17H16ClN3O

>  <MolWeight> (1,833)
313.78144

>  <Cat> (1,833)
S4218

>  <Name> (1,833)
Amoxapine

>  <Synonyms> (1,833)
CL 67772,Asendin

>  <Target> (1,833)
Amino acid transporter,GlyT

>  <Form> (1,833)
free base

>  <CAS> (1,833)
14028-44-5

>  <URL> (1,833)
http://selleckchem.com/products/amoxapine.html

$$$$
NSC 405020.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,834)
2542

>  <Formula> (1,834)
C12H15Cl2NO

>  <MolWeight> (1,834)
260.1596

>  <Cat> (1,834)
S8072

>  <Name> (1,834)
NSC 405020

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
MMP

>  <Form> (1,834)
free base

>  <CAS> (1,834)
7497-07-6

>  <URL> (1,834)
http://selleckchem.com/products/nsc-405020.html

$$$$
AZD1080.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,835)
2543

>  <Formula> (1,835)
C19H18N4O2

>  <MolWeight> (1,835)
334.37182

>  <Cat> (1,835)
S7145

>  <Name> (1,835)
AZD1080

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
GSK-3

>  <Form> (1,835)
free base

>  <CAS> (1,835)
612487-72-6

>  <URL> (1,835)
http://selleckchem.com/products/azd1080.html

$$$$
192441-08-0.cdx
csChFnd80/04092413262D

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Lomeguatrib

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PaTrin-2

>  <Target> (1,836)
DNA alkylator

>  <Form> (1,836)
free base

>  <CAS> (1,836)
192441-08-0

>  <URL> (1,836)
http://selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
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N/A

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p53

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free base

>  <CAS> (1,837)
71555-25-4

>  <URL> (1,837)
http://selleckchem.com/products/nsc319726.html

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EPZ005687.cdx
csChFnd80/04092413262D

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2547

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C32H37N5O3

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>  <Cat> (1,838)
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>  <Name> (1,838)
EPZ005687

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
EZH1/2,Histone Methyltransferase

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
1396772-26-1

>  <URL> (1,838)
http://selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/04092413262D

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>  <Formula> (1,839)
C25H32F3N7O2

>  <MolWeight> (1,839)
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>  <Cat> (1,839)
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>  <Name> (1,839)
AZD3514

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
Androgen Receptor

>  <Form> (1,839)
free base

>  <CAS> (1,839)
1240299-33-5

>  <URL> (1,839)
http://selleckchem.com/products/azd3514.html

$$$$
PD123319.cdx
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M  END
>  <Mol_ID> (1,840)
2549

>  <Formula> (1,840)
C31H32N4O3

>  <MolWeight> (1,840)
508.61078

>  <Cat> (1,840)
S7098

>  <Name> (1,840)
PD123319

>  <Synonyms> (1,840)
N/A

>  <Target> (1,840)
Angiotensin Receptor

>  <Form> (1,840)
free base

>  <CAS> (1,840)
130663-39-7

>  <URL> (1,840)
http://selleckchem.com/products/pd123319.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,841)
2550

>  <Formula> (1,841)
C15H11ClN2OS

>  <MolWeight> (1,841)
302.77864

>  <Cat> (1,841)
S7176

>  <Name> (1,841)
SKI II

>  <Synonyms> (1,841)
SphK-I2

>  <Target> (1,841)
SPHK

>  <Form> (1,841)
free base

>  <CAS> (1,841)
312636-16-1

>  <URL> (1,841)
http://selleckchem.com/products/ski-ii.html

$$$$
purmorphamine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,842)
2552

>  <Formula> (1,842)
C31H32N6O2

>  <MolWeight> (1,842)
520.62478

>  <Cat> (1,842)
S3042

>  <Name> (1,842)
Purmorphamine

>  <Synonyms> (1,842)
Shh Signaling Antagonist VI

>  <Target> (1,842)
Autophagy,Hedgehog/Smoothened

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
483367-10-8

>  <URL> (1,842)
http://selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,843)
2553

>  <Formula> (1,843)
C17H15BrF2N4O3

>  <MolWeight> (1,843)
441.2268064

>  <Cat> (1,843)
S7007

>  <Name> (1,843)
Binimetinib (MEK162)

>  <Synonyms> (1,843)
ARRY-162,ARRY-438162

>  <Target> (1,843)
Apoptosis related,Autophagy,MEK

>  <Form> (1,843)
free base

>  <CAS> (1,843)
606143-89-9

>  <URL> (1,843)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,844)
2554

>  <Formula> (1,844)
C16H24O4

>  <MolWeight> (1,844)
280.35936

>  <Cat> (1,844)
S7046

>  <Name> (1,844)
Brefeldin A

>  <Synonyms> (1,844)
BFA, Cyanein, Decumbin

>  <Target> (1,844)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,844)
free base

>  <CAS> (1,844)
20350-15-6

>  <URL> (1,844)
http://selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/04092413262D

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    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
2559

>  <Formula> (1,849)
C22H22ClN5O2

>  <MolWeight> (1,849)
423.89538

>  <Cat> (1,849)
S7189

>  <Name> (1,849)
Molibresib (I-BET-762)

>  <Synonyms> (1,849)
GSK525762, GSK525762A

>  <Target> (1,849)
Epigenetic Reader Domain

>  <Form> (1,849)
free base

>  <CAS> (1,849)
1260907-17-2

>  <URL> (1,849)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,850)
2560

>  <Formula> (1,850)
C16H10BrN3O2

>  <MolWeight> (1,850)
356.1735

>  <Cat> (1,850)
S7198

>  <Name> (1,850)
BIO

>  <Synonyms> (1,850)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,850)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,850)
free base

>  <CAS> (1,850)
667463-62-9

>  <URL> (1,850)
http://selleckchem.com/products/bio.html

$$$$

csChFnd80/04092413262D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5193    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
2561

>  <Formula> (1,851)
C18H19Na2O8P

>  <MolWeight> (1,851)
440.291961

>  <Cat> (1,851)
S7204

>  <Name> (1,851)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (1,851)
CA 4DP

>  <Target> (1,851)
Apoptosis related,Microtubule Associated

>  <Form> (1,851)
Disodium salt

>  <CAS> (1,851)
168555-66-6

>  <URL> (1,851)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
Thiamet G.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
2562

>  <Formula> (1,852)
C9H16N2O4S

>  <MolWeight> (1,852)
248.29934

>  <Cat> (1,852)
S7213

>  <Name> (1,852)
Thiamet G

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
OGA

>  <Form> (1,852)
free base

>  <CAS> (1,852)
1009816-48-1

>  <URL> (1,852)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,853)
2563

>  <Formula> (1,853)
C14H11N3O

>  <MolWeight> (1,853)
237.25664

>  <Cat> (1,853)
S7217

>  <Name> (1,853)
OAC1

>  <Synonyms> (1,853)
BAS 00287861

>  <Target> (1,853)
OCT

>  <Form> (1,853)
free base

>  <CAS> (1,853)
300586-90-7

>  <URL> (1,853)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    4.1611    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    6.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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RepSox (E-616452)

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SJN 2511,ALK5 Inhibitor II

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TGF-beta/Smad

>  <Form> (1,854)
free base

>  <CAS> (1,854)
446859-33-2

>  <URL> (1,854)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/04092413262D

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>  <Formula> (1,855)
C21H19FN4O

>  <MolWeight> (1,855)
362.4001632

>  <Cat> (1,855)
S7229

>  <Name> (1,855)
RGFP966

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
HDAC

>  <Form> (1,855)
free base

>  <CAS> (1,855)
1396841-57-8

>  <URL> (1,855)
http://selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/04092413262D

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2566

>  <Formula> (1,856)
C15H22N2O2

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262.34738

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S7243

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Ferrostatin-1 (Fer-1)

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Ferroptosis

>  <Form> (1,856)
free base

>  <CAS> (1,856)
347174-05-4

>  <URL> (1,856)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/04092413262D

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2567

>  <Formula> (1,857)
C21H23N7O3S

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453.51742

>  <Cat> (1,857)
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AZD2858

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N/A

>  <Target> (1,857)
GSK-3

>  <Form> (1,857)
free base

>  <CAS> (1,857)
486424-20-8

>  <URL> (1,857)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04092413262D

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2568

>  <Formula> (1,858)
C15H14O3

>  <MolWeight> (1,858)
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S7261

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¦Â-Lapachone, ARQ-501

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Topoisomerase

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free base

>  <CAS> (1,858)
4707-32-8

>  <URL> (1,858)
http://selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04092413262D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    0.0634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,859)
2569

>  <Formula> (1,859)
C23H26ClNO

>  <MolWeight> (1,859)
367.91164

>  <Cat> (1,859)
S8004

>  <Name> (1,859)
ZM 39923 HCl

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
JAK

>  <Form> (1,859)
HCl

>  <CAS> (1,859)
1021868-92-7

>  <URL> (1,859)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/04092413262D

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    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,860)
2570

>  <Formula> (1,860)
C18H14N2O4

>  <MolWeight> (1,860)
322.31476

>  <Cat> (1,860)
S8047

>  <Name> (1,860)
Dynasore

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Autophagy,Dynamin,HSV

>  <Form> (1,860)
free base

>  <CAS> (1,860)
304448-55-3

>  <URL> (1,860)
http://selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/04092413262D

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    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,861)
2571

>  <Formula> (1,861)
C12H11N3O

>  <MolWeight> (1,861)
213.23524

>  <Cat> (1,861)
S8076

>  <Name> (1,861)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
SCD

>  <Form> (1,861)
free base

>  <CAS> (1,861)
91396-88-2

>  <URL> (1,861)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/04092413262D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,862)
2572

>  <Formula> (1,862)
C28H40BrN7O4

>  <MolWeight> (1,862)
618.5657

>  <Cat> (1,862)
S7079

>  <Name> (1,862)
SGC 0946

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
DOT1,Histone Methyltransferase

>  <Form> (1,862)
free base

>  <CAS> (1,862)
1561178-17-3

>  <URL> (1,862)
http://selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/04092413262D

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 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
2573

>  <Formula> (1,863)
C30H31ClN4O4

>  <MolWeight> (1,863)
547.04454

>  <Cat> (1,863)
S7242

>  <Name> (1,863)
Erastin

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
Ferroptosis,VDAC

>  <Form> (1,863)
free base

>  <CAS> (1,863)
571203-78-6

>  <URL> (1,863)
http://selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
2574

>  <Formula> (1,864)
C14H11Cl3N2O3

>  <MolWeight> (1,864)
361.60774

>  <Cat> (1,864)
S8077

>  <Name> (1,864)
RI-1

>  <Synonyms> (1,864)
RAD51 inhibitor 1

>  <Target> (1,864)
RAD51

>  <Form> (1,864)
free base

>  <CAS> (1,864)
415713-60-9

>  <URL> (1,864)
http://selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/04092413262D

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   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,865)
2575

>  <Formula> (1,865)
C26H27N5O5S2

>  <MolWeight> (1,865)
553.65308

>  <Cat> (1,865)
S7207

>  <Name> (1,865)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (1,865)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,865)
PKC

>  <Form> (1,865)
Mesylate

>  <CAS> (1,865)
138489-18-6

>  <URL> (1,865)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1784    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 16  1  0  0  0  0
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,866)
2576

>  <Formula> (1,866)
C19H17ClN2O3S

>  <MolWeight> (1,866)
388.86788

>  <Cat> (1,866)
S7263

>  <Name> (1,866)
AZD1981

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
GPR

>  <Form> (1,866)
free base

>  <CAS> (1,866)
802904-66-1

>  <URL> (1,866)
http://selleckchem.com/products/azd1981.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/04092413262D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
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 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
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  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,867)
2577

>  <Formula> (1,867)
C32H43NO4

>  <MolWeight> (1,867)
505.68812

>  <Cat> (1,867)
S8078

>  <Name> (1,867)
Bardoxolone Methyl

>  <Synonyms> (1,867)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (1,867)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (1,867)
free base

>  <CAS> (1,867)
218600-53-4

>  <URL> (1,867)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 20  8  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 18  2  0  0  0  0
 20 19  2  0  0  0  0
  8 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,868)
2578

>  <Formula> (1,868)
C15H17FN6O2S

>  <MolWeight> (1,868)
364.3978832

>  <Cat> (1,868)
S7018

>  <Name> (1,868)
CZC24832

>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
PI3K

>  <Form> (1,868)
free base

>  <CAS> (1,868)
1159824-67-5

>  <URL> (1,868)
http://selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,869)
2579

>  <Formula> (1,869)
C27H23N7O

>  <MolWeight> (1,869)
461.51782

>  <Cat> (1,869)
S7276

>  <Name> (1,869)
SGI-1027

>  <Synonyms> (1,869)
DNA Methyltransferase Inhibitor II

>  <Target> (1,869)
Apoptosis related,DNA Methyltransferase

>  <Form> (1,869)
free base

>  <CAS> (1,869)
1020149-73-8

>  <URL> (1,869)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,870)
2580

>  <Formula> (1,870)
C18H18F3N3O

>  <MolWeight> (1,870)
349.3502296

>  <Cat> (1,870)
S7270

>  <Name> (1,870)
SRPIN340

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
Serine/threonin kinase

>  <Form> (1,870)
free base

>  <CAS> (1,870)
218156-96-8

>  <URL> (1,870)
http://selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/04092413262D

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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,871)
2581

>  <Formula> (1,871)
C30H22N4O2

>  <MolWeight> (1,871)
470.52128

>  <Cat> (1,871)
S8050

>  <Name> (1,871)
ETP-46464

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
ATM/ATR,mTOR

>  <Form> (1,871)
free base

>  <CAS> (1,871)
1345675-02-6

>  <URL> (1,871)
http://selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,872)
2582

>  <Formula> (1,872)
C17H14F2N2

>  <MolWeight> (1,872)
284.3032664

>  <Cat> (1,872)
S7266

>  <Name> (1,872)
Golgicide A

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
ATPase

>  <Form> (1,872)
free base

>  <CAS> (1,872)
1139889-93-2

>  <URL> (1,872)
http://selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,873)
2583

>  <Formula> (1,873)
C23H22FN3O4S

>  <MolWeight> (1,873)
455.5018832

>  <Cat> (1,873)
S7035

>  <Name> (1,873)
XL388

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
mTOR

>  <Form> (1,873)
free base

>  <CAS> (1,873)
1251156-08-7

>  <URL> (1,873)
http://selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,874)
2584

>  <Formula> (1,874)
C27H28F3N7O3

>  <MolWeight> (1,874)
555.5515296

>  <Cat> (1,874)
S7284

>  <Name> (1,874)
Rociletinib (CO-1686)

>  <Synonyms> (1,874)
AVL-301

>  <Target> (1,874)
EGFR

>  <Form> (1,874)
free base

>  <CAS> (1,874)
1374640-70-6

>  <URL> (1,874)
http://selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,875)
2585

>  <Formula> (1,875)
C24H27Cl2N5O

>  <MolWeight> (1,875)
472.41008

>  <Cat> (1,875)
S7306

>  <Name> (1,875)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,875)
BML-275 2HCl,Compound C 2HCl

>  <Target> (1,875)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,875)
Dihydrochloride

>  <CAS> (1,875)
1219168-18-9

>  <URL> (1,875)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,876)
2586

>  <Formula> (1,876)
C25H30N6O

>  <MolWeight> (1,876)
430.5453

>  <Cat> (1,876)
S7319

>  <Name> (1,876)
EHop-016

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Rho

>  <Form> (1,876)
free base

>  <CAS> (1,876)
1380432-32-5

>  <URL> (1,876)
http://selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,877)
2587

>  <Formula> (1,877)
C16H16F3N3O3

>  <MolWeight> (1,877)
355.3117496

>  <Cat> (1,877)
S7125

>  <Name> (1,877)
KPT-185

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
CRM1

>  <Form> (1,877)
free base

>  <CAS> (1,877)
1333151-73-7

>  <URL> (1,877)
http://selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,878)
2588

>  <Formula> (1,878)
C16H10F8N4O

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>  <Name> (1,878)
KPT-276

>  <Synonyms> (1,878)
N/A

>  <Target> (1,878)
CRM1

>  <Form> (1,878)
free base

>  <CAS> (1,878)
1421919-75-6

>  <URL> (1,878)
http://selleckchem.com/products/kpt-276.html

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Skepinone-L.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,879)
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>  <Formula> (1,879)
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>  <Name> (1,879)
Skepinone-L

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CBS3830

>  <Target> (1,879)
p38 MAPK

>  <Form> (1,879)
free base

>  <CAS> (1,879)
1221485-83-1

>  <URL> (1,879)
http://selleckchem.com/products/skepinone-l.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
2597

>  <Formula> (1,880)
C28H29NO4

>  <MolWeight> (1,880)
443.53416

>  <Cat> (1,880)
S4389

>  <Name> (1,880)
Bephenium Hydroxynaphthoate

>  <Synonyms> (1,880)
NSC 759245

>  <Target> (1,880)
AChR,Parasite

>  <Form> (1,880)
hydroxynaphthoa

>  <CAS> (1,880)
3818-50-6

>  <URL> (1,880)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    7.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    5.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,881)
2612

>  <Formula> (1,881)
C19H25ClN2

>  <MolWeight> (1,881)
316.8682

>  <Cat> (1,881)
S4377

>  <Name> (1,881)
Imipramine HCl

>  <Synonyms> (1,881)
Melipramine HCl,G 22355

>  <Target> (1,881)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,881)
hydrochloride

>  <CAS> (1,881)
113-52-0

>  <URL> (1,881)
http://www.selleckchem.com/products/imipramine-hcl.html

$$$$
meticrane.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    3.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,882)
2620

>  <Formula> (1,882)
C10H13NO4S2

>  <MolWeight> (1,882)
275.34452

>  <Cat> (1,882)
S4339

>  <Name> (1,882)
Meticrane

>  <Synonyms> (1,882)
N/A

>  <Target> (1,882)
Chloride Channel,Sodium Channel

>  <Form> (1,882)
Free Base

>  <CAS> (1,882)
1084-65-7

>  <URL> (1,882)
http://www.selleckchem.com/products/meticrane.html

$$$$
Misoprostol.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.9987    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    3.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    2.6552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0122    2.8728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2311    4.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873    6.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2896    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5021    4.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269    4.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1394    4.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    6.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967    1.6176    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6867    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    2.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  8 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
2621

>  <Formula> (1,883)
C22H38O5

>  <MolWeight> (1,883)
382.53412

>  <Cat> (1,883)
S4415

>  <Name> (1,883)
Misoprostol

>  <Synonyms> (1,883)
SC-29333

>  <Target> (1,883)
PGES,Prostaglandin Receptor

>  <CAS> (1,883)
59122-46-2

>  <URL> (1,883)
http://selleckchem.com/products/misoprostol.html

$$$$
pentoxifylline.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,884)
2626

>  <Formula> (1,884)
C13H18N4O3

>  <MolWeight> (1,884)
278.30702

>  <Cat> (1,884)
S4345

>  <Name> (1,884)
Pentoxifylline

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
PDE

>  <Form> (1,884)
Free Base

>  <CAS> (1,884)
6493-05-6

>  <URL> (1,884)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,885)
2634

>  <Formula> (1,885)
C13H15ClN2

>  <MolWeight> (1,885)
234.7246

>  <Cat> (1,885)
S4357

>  <Name> (1,885)
Tacrine HCl

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
AChR

>  <Form> (1,885)
hydrochlorid

>  <CAS> (1,885)
1684-40-8

>  <URL> (1,885)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
terfenadine.cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,886)
2635

>  <Formula> (1,886)
C32H41NO2

>  <MolWeight> (1,886)
471.67344

>  <Cat> (1,886)
S4353

>  <Name> (1,886)
Terfenadine

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,886)
Free Base

>  <CAS> (1,886)
50679-08-8

>  <URL> (1,886)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.7911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.7133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,887)
2636

>  <Formula> (1,887)
C21H27ClN2S2

>  <MolWeight> (1,887)
407.03548

>  <Cat> (1,887)
S5563

>  <Name> (1,887)
Thioridazine hydrochloride

>  <Synonyms> (1,887)
Aldazine, Mellaril

>  <Target> (1,887)
5-HT Receptor

>  <Form> (1,887)
hydrochloride

>  <CAS> (1,887)
130-61-0

>  <URL> (1,887)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,888)
2637

>  <Formula> (1,888)
C15H18NNaO5

>  <MolWeight> (1,888)
315.29689

>  <Cat> (1,888)
S4360

>  <Name> (1,888)
Tolmetin Sodium

>  <Synonyms> (1,888)
MCN2559

>  <Target> (1,888)
COX

>  <Form> (1,888)
sodium

>  <CAS> (1,888)
64490-92-2

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

$$$$
Ebastine.cdx
csChFnd80/04092413262D

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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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IOWH032

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CFTR

>  <Form> (1,893)
free base

>  <CAS> (1,893)
1191252-49-9

>  <URL> (1,893)
http://selleckchem.com/products/iowh032.html

$$$$
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Apabetalone (RVX-208)

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RVX-000222

>  <Target> (1,894)
Epigenetic Reader Domain

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free base

>  <CAS> (1,894)
1044870-39-4

>  <URL> (1,894)
http://selleckchem.com/products/rvx-208.html

$$$$
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JAK

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free base

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945755-56-6

>  <URL> (1,895)
http://selleckchem.com/products/xl019.html

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CFTR inhibitor 172

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CFTR

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free base

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307510-92-5

>  <URL> (1,896)
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$$$$
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>  <Name> (1,897)
SSR128129E

>  <Synonyms> (1,897)
SSR

>  <Target> (1,897)
FGFR

>  <Form> (1,897)
free base

>  <CAS> (1,897)
848318-25-2

>  <URL> (1,897)
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>  <Name> (1,898)
TAK-632

>  <Synonyms> (1,898)
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>  <Target> (1,898)
Raf

>  <Form> (1,898)
free base

>  <CAS> (1,898)
1228591-30-7

>  <URL> (1,898)
http://selleckchem.com/products/tak-632.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/04092413262D

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2649

>  <Formula> (1,899)
C11H6BrCl2NO3S2

>  <MolWeight> (1,899)
415.11024

>  <Cat> (1,899)
S7326

>  <Name> (1,899)
Tasisulam

>  <Synonyms> (1,899)
LY573636

>  <Target> (1,899)
Caspase

>  <Form> (1,899)
free base

>  <CAS> (1,899)
519055-62-0

>  <URL> (1,899)
http://selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,900)
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>  <Formula> (1,900)
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>  <Cat> (1,900)
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>  <Name> (1,900)
UNC1999

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (1,900)
free base

>  <CAS> (1,900)
1431612-23-5

>  <URL> (1,900)
http://selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
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M  END
>  <Mol_ID> (1,901)
2651

>  <Formula> (1,901)
C24H20F3N5O

>  <MolWeight> (1,901)
451.4437096

>  <Cat> (1,901)
S7307

>  <Name> (1,901)
GSK2606414

>  <Synonyms> (1,901)
N/A

>  <Target> (1,901)
Apoptosis related,Autophagy,PERK

>  <Form> (1,901)
free base

>  <CAS> (1,901)
1337531-36-8

>  <URL> (1,901)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,902)
2652

>  <Formula> (1,902)
C17H13ClN4

>  <MolWeight> (1,902)
308.76492

>  <Cat> (1,902)
S7281

>  <Name> (1,902)
JIB-04

>  <Synonyms> (1,902)
NSC 693627

>  <Target> (1,902)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (1,902)
free base

>  <CAS> (1,902)
199596-05-9

>  <URL> (1,902)
http://selleckchem.com/products/jib-04.html

$$$$
ZCL 278.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,903)
2653

>  <Formula> (1,903)
C21H19BrClN5O4S2

>  <MolWeight> (1,903)
584.89366

>  <Cat> (1,903)
S7293

>  <Name> (1,903)
ZCL278

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Rho

>  <Form> (1,903)
free base

>  <CAS> (1,903)
587841-73-4

>  <URL> (1,903)
http://selleckchem.com/products/zcl278.html

$$$$
AVL-292.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,904)
2654

>  <Formula> (1,904)
C22H22FN5O3

>  <MolWeight> (1,904)
423.4401832

>  <Cat> (1,904)
S7173

>  <Name> (1,904)
Spebrutinib (CC-292)

>  <Synonyms> (1,904)
AVL-292

>  <Target> (1,904)
BTK

>  <Form> (1,904)
free base

>  <CAS> (1,904)
1202757-89-8

>  <URL> (1,904)
http://selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,905)
2655

>  <Formula> (1,905)
C15H10Cl2N2O2S

>  <MolWeight> (1,905)
353.2231

>  <Cat> (1,905)
S7162

>  <Name> (1,905)
Mdivi-1

>  <Synonyms> (1,905)
Mitochondrial division inhibitor 1

>  <Target> (1,905)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (1,905)
free base

>  <CAS> (1,905)
338967-87-6

>  <URL> (1,905)
http://selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,906)
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>  <Formula> (1,906)
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>  <MolWeight> (1,906)
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>  <Cat> (1,906)
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>  <Name> (1,906)
AZ191

>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
DYRK

>  <Form> (1,906)
free base

>  <CAS> (1,906)
1594092-37-1

>  <URL> (1,906)
http://selleckchem.com/products/az191.html

$$$$
MM-102.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,907)
2657

>  <Formula> (1,907)
C35H49F2N7O4

>  <MolWeight> (1,907)
669.8048664

>  <Cat> (1,907)
S7265

>  <Name> (1,907)
MM-102

>  <Synonyms> (1,907)
HMTase Inhibitor IX

>  <Target> (1,907)
Histone Methyltransferase,MLL

>  <Form> (1,907)
free base

>  <CAS> (1,907)
1417329-24-8

>  <URL> (1,907)
http://selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,908)
2658

>  <Formula> (1,908)
C28H32N4O3

>  <MolWeight> (1,908)
472.57868

>  <Cat> (1,908)
S8057

>  <Name> (1,908)
Pacritinib (SB1518)

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
FLT3,JAK

>  <Form> (1,908)
free base

>  <CAS> (1,908)
937272-79-2

>  <URL> (1,908)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
Rilpivirine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,909)
2659

>  <Formula> (1,909)
C22H18N6

>  <MolWeight> (1,909)
366.41852

>  <Cat> (1,909)
S7303

>  <Name> (1,909)
Rilpivirine

>  <Synonyms> (1,909)
R278474, TMC278, DB08864

>  <Target> (1,909)
Reverse Transcriptase

>  <Form> (1,909)
free base

>  <CAS> (1,909)
500287-72-9

>  <URL> (1,909)
http://selleckchem.com/products/rilpivirine.html

$$$$
JSH-23.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,910)
2660

>  <Formula> (1,910)
C16H20N2

>  <MolWeight> (1,910)
240.3434

>  <Cat> (1,910)
S7351

>  <Name> (1,910)
JSH-23

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
NF-¦ÊB

>  <Form> (1,910)
free base

>  <CAS> (1,910)
749886-87-1

>  <URL> (1,910)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,911)
2661

>  <Formula> (1,911)
C21H16ClF3N4O3

>  <MolWeight> (1,911)
464.8249496

>  <Cat> (1,911)
S7397

>  <Name> (1,911)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,911)
NSC-724772,BAY 43-9006

>  <Target> (1,911)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,911)
Free Base

>  <CAS> (1,911)
284461-73-0

>  <URL> (1,911)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,912)
2662

>  <Formula> (1,912)
C20H25N3O2

>  <MolWeight> (1,912)
339.4314

>  <Cat> (1,912)
S7292

>  <Name> (1,912)
RG2833 (RGFP109)

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
HDAC

>  <Form> (1,912)
free base

>  <CAS> (1,912)
1215493-56-3

>  <URL> (1,912)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,913)
2663

>  <Formula> (1,913)
C21H21ClF3N7O3S

>  <MolWeight> (1,913)
543.9497496

>  <Cat> (1,913)
S7357

>  <Name> (1,913)
PF-562271 HCl

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
CDK,FAK,Pyk2

>  <Form> (1,913)
Hydrochloride

>  <CAS> (1,913)
939791-41-0

>  <URL> (1,913)
http://selleckchem.com/products/pf-562271-hcl.html

$$$$
STF-118804.cdx
csChFnd80/04092413262D

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Selinexor (KPT-330)

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ATG-010

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CRM1

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free base

>  <CAS> (1,918)
1393477-72-9

>  <URL> (1,918)
http://selleckchem.com/products/kpt-330.html

$$$$
NMS-873.cdx
csChFnd80/04092413262D

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C27H28N4O3S2

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NMS-873

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
p97

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free base

>  <CAS> (1,919)
1418013-75-8

>  <URL> (1,919)
http://selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/04092413262D

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C17H16O4

>  <MolWeight> (1,920)
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>  <Cat> (1,920)
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>  <Name> (1,920)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (1,920)
CAPE, Phenylethyl Caffeate

>  <Target> (1,920)
NF-¦ÊB

>  <Form> (1,920)
free base

>  <CAS> (1,920)
104594-70-9

>  <URL> (1,920)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/04092413262D

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ALK

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free base

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1097917-15-1

>  <URL> (1,921)
http://selleckchem.com/products/asp3026.html

$$$$
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csChFnd80/04092413262D

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free base

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1243244-14-5

>  <URL> (1,922)
http://selleckchem.com/products/lgk-974.html

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14003-96-4

>  <URL> (1,923)
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1233339-22-4

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1202759-32-7

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M  END
>  <Mol_ID> (1,926)
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>  <Formula> (1,926)
C25H20N4O2S2

>  <MolWeight> (1,926)
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>  <Cat> (1,926)
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>  <Name> (1,926)
IWP-L6

>  <Synonyms> (1,926)
Porcn Inhibitor III

>  <Target> (1,926)
PORCN

>  <Form> (1,926)
free base

>  <CAS> (1,926)
1427782-89-5

>  <URL> (1,926)
http://selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,927)
2679

>  <Formula> (1,927)
C28H33ClN4O3

>  <MolWeight> (1,927)
509.03962

>  <Cat> (1,927)
S7256

>  <Name> (1,927)
SGC-CBP30

>  <Synonyms> (1,927)
N/A

>  <Target> (1,927)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,927)
free base

>  <CAS> (1,927)
1613695-14-9

>  <URL> (1,927)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
UNC2250.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,928)
2680

>  <Formula> (1,928)
C24H36N6O2

>  <MolWeight> (1,928)
440.58164

>  <Cat> (1,928)
S7342

>  <Name> (1,928)
UNC2250

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Mertk

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
1493694-70-4

>  <URL> (1,928)
http://selleckchem.com/products/unc2250.html

$$$$
VE-822.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (1,929)
2681

>  <Formula> (1,929)
C24H25N5O3S

>  <MolWeight> (1,929)
463.552

>  <Cat> (1,929)
S7102

>  <Name> (1,929)
Berzosertib (VE-822)

>  <Synonyms> (1,929)
VX970, M6620

>  <Target> (1,929)
ATM/ATR

>  <Form> (1,929)
free base

>  <CAS> (1,929)
1232416-25-9

>  <URL> (1,929)
http://selleckchem.com/products/ve-822.html

$$$$
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   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,939)
2691

>  <Formula> (1,939)
C17H21N3O

>  <MolWeight> (1,939)
283.36814

>  <Cat> (1,939)
S7364

>  <Name> (1,939)
Atglistatin

>  <Synonyms> (1,939)
N/A

>  <Target> (1,939)
Lipase

>  <Form> (1,939)
free base

>  <CAS> (1,939)
1469924-27-3

>  <URL> (1,939)
http://selleckchem.com/products/atglistatin.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/04092413262D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (1,940)
2693

>  <Formula> (1,940)
C19H19N3O2

>  <MolWeight> (1,940)
321.37306

>  <Cat> (1,940)
S7438

>  <Name> (1,940)
ME0328

>  <Synonyms> (1,940)
N/A

>  <Target> (1,940)
PARP

>  <Form> (1,940)
free base

>  <CAS> (1,940)
1445251-22-8

>  <URL> (1,940)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04092413262D

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    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,941)
2694

>  <Formula> (1,941)
C17H30N2O5

>  <MolWeight> (1,941)
342.4305

>  <Cat> (1,941)
S7393

>  <Name> (1,941)
Aloxistatin (E64d)

>  <Synonyms> (1,941)
E-64d

>  <Target> (1,941)
COVID-19,Cysteine Protease

>  <Form> (1,941)
free base

>  <CAS> (1,941)
88321-09-9

>  <URL> (1,941)
http://selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,942)
2695

>  <Formula> (1,942)
C19H12ClNO6S

>  <MolWeight> (1,942)
417.81968

>  <Cat> (1,942)
S7460

>  <Name> (1,942)
BTB06584

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
ATPase

>  <Form> (1,942)
free base

>  <CAS> (1,942)
219793-45-0

>  <URL> (1,942)
http://selleckchem.com/products/btb06584.html

$$$$
LM-3130 CW069.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,943)
2696

>  <Formula> (1,943)
C23H21IN2O3

>  <MolWeight> (1,943)
500.32891

>  <Cat> (1,943)
S7336

>  <Name> (1,943)
CW069

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
Microtubule Associated

>  <Form> (1,943)
free base

>  <CAS> (1,943)
1594094-64-0

>  <URL> (1,943)
http://selleckchem.com/products/cw069.html

$$$$
LM-3230 NH125.cdx
csChFnd80/04092413262D

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200933-27-3

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http://selleckchem.com/products/triapine.html

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UNC669

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Epigenetic Reader Domain

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free base

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1314241-44-5

>  <URL> (1,950)
http://selleckchem.com/products/unc669.html

$$$$
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DM-3189 2HCl

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TGF-beta/Smad

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1435934-00-1

>  <URL> (1,951)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
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free base

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6960-45-8

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http://selleckchem.com/products/crt0044876.html

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1225451-84-2

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http://selleckchem.com/products/1-azakenpaullone.html

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328998-25-0

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ISRIB (trans-isomer)

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>  <Target> (1,956)
PERK

>  <Form> (1,956)
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>  <CAS> (1,956)
1597403-47-8

>  <URL> (1,956)
http://selleckchem.com/products/isrib-trans-isomer.html

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csChFnd80/04092413262D

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free base

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>  <URL> (1,957)
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>  <Cat> (1,958)
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>  <Target> (1,958)
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free base

>  <CAS> (1,958)
1403783-31-2

>  <URL> (1,958)
http://selleckchem.com/products/nexturastat-a.html

$$$$
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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,963)
2719

>  <Formula> (1,963)
C19H18ClN3O4

>  <MolWeight> (1,963)
387.81692

>  <Cat> (1,963)
S7458

>  <Name> (1,963)
VER-49009

>  <Synonyms> (1,963)
CCT0129397

>  <Target> (1,963)
HSP (HSP90)

>  <Form> (1,963)
free base

>  <CAS> (1,963)
940289-57-6

>  <URL> (1,963)
http://selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,964)
2720

>  <Formula> (1,964)
C23H21N7O

>  <MolWeight> (1,964)
411.45914

>  <Cat> (1,964)
S7523

>  <Name> (1,964)
Entospletinib (GS-9973)

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
Syk

>  <Form> (1,964)
free base

>  <CAS> (1,964)
1229208-44-9

>  <URL> (1,964)
http://selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,965)
2721

>  <Formula> (1,965)
C17H22Cl2N2O3S

>  <MolWeight> (1,965)
405.33918

>  <Cat> (1,965)
S7333

>  <Name> (1,965)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,965)
N/A

>  <Target> (1,965)
Ras

>  <Form> (1,965)
free base

>  <CAS> (1,965)
2060530-16-5

>  <URL> (1,965)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (1,966)
2722

>  <Formula> (1,966)
C24H20N4O

>  <MolWeight> (1,966)
380.4418

>  <Cat> (1,966)
S7146

>  <Name> (1,966)
DMH1

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Autophagy,TGF-beta/Smad

>  <Form> (1,966)
free base

>  <CAS> (1,966)
1206711-16-1

>  <URL> (1,966)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/04092413262D

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    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25 10  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
2723

>  <Formula> (1,967)
C25H22N6

>  <MolWeight> (1,967)
406.48238

>  <Cat> (1,967)
S7147

>  <Name> (1,967)
LDN-212854

>  <Synonyms> (1,967)
BMP Inhibitor III

>  <Target> (1,967)
TGF-beta/Smad

>  <Form> (1,967)
free base

>  <CAS> (1,967)
1432597-26-6

>  <URL> (1,967)
http://selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/04092413262D

 37 42  0  0  0  0  0  0  0  0999 V2000
    4.6640    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9222   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    8.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
2724

>  <Formula> (1,968)
C30H27BrN4O2

>  <MolWeight> (1,968)
555.46498

>  <Cat> (1,968)
S7467

>  <Name> (1,968)
LB42708

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
FTase,Transferase

>  <Form> (1,968)
free base

>  <CAS> (1,968)
226929-39-1

>  <URL> (1,968)
http://selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,969)
2725

>  <Formula> (1,969)
C11H9FN6

>  <MolWeight> (1,969)
244.2277632

>  <Cat> (1,969)
S7421

>  <Name> (1,969)
CGP 57380

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (1,969)
free base

>  <CAS> (1,969)
522629-08-9

>  <URL> (1,969)
http://selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
2726

>  <Formula> (1,970)
C15H26N2O5

>  <MolWeight> (1,970)
314.37734

>  <Cat> (1,970)
S7392

>  <Name> (1,970)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,970)
NSC 694279, EP 475

>  <Target> (1,970)
COVID-19,Cysteine Protease

>  <Form> (1,970)
free base

>  <CAS> (1,970)
76684-89-4

>  <URL> (1,970)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
2727

>  <Formula> (1,971)
C6H9NO5

>  <MolWeight> (1,971)
175.13936

>  <Cat> (1,971)
S7483

>  <Name> (1,971)
DMOG

>  <Synonyms> (1,971)
Dimethyloxalylglycine

>  <Target> (1,971)
Autophagy,HIF,Hydroxylase

>  <Form> (1,971)
free base

>  <CAS> (1,971)
89464-63-1

>  <URL> (1,971)
http://selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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DPP

>  <Form> (1,972)
free base

>  <CAS> (1,972)
865759-25-7

>  <URL> (1,972)
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>  <Name> (1,973)
Zelavespib (PU-H71)

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NSC 750424

>  <Target> (1,973)
HSP (HSP90)

>  <Form> (1,973)
free base

>  <CAS> (1,973)
873436-91-0

>  <URL> (1,973)
http://selleckchem.com/products/pu-h71.html

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C22H22N4O7

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>  <Cat> (1,974)
S7282

>  <Name> (1,974)
NMS-E973

>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
HSP (HSP90)

>  <Form> (1,974)
free base

>  <CAS> (1,974)
1253584-84-7

>  <URL> (1,974)
http://selleckchem.com/products/nms-e973.html

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>  <Mol_ID> (1,975)
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>  <Formula> (1,975)
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>  <MolWeight> (1,975)
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>  <Cat> (1,975)
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>  <Name> (1,975)
OG-L002

>  <Synonyms> (1,975)
N/A

>  <Target> (1,975)
Histone Demethylase,LSD1

>  <Form> (1,975)
free base

>  <CAS> (1,975)
1357302-64-7

>  <URL> (1,975)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/04092413262D

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>  <Formula> (1,976)
C24H19N3O6

>  <MolWeight> (1,976)
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>  <Cat> (1,976)
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>  <Name> (1,976)
C646

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,976)
free base

>  <CAS> (1,976)
328968-36-1

>  <URL> (1,976)
http://selleckchem.com/products/c646.html

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free base

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>  <URL> (1,986)
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>  <Mol_ID> (1,988)
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>  <Formula> (1,988)
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521.58962

>  <Cat> (1,988)
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>  <Name> (1,988)
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>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
PARP,Wnt/beta-catenin

>  <Form> (1,988)
free base

>  <CAS> (1,988)
838818-26-1

>  <URL> (1,988)
http://selleckchem.com/products/wiki4.html

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csChFnd80/04092413262D

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>  <Mol_ID> (1,989)
2747

>  <Formula> (1,989)
C22H26FN3O2

>  <MolWeight> (1,989)
383.4591432

>  <Cat> (1,989)
S7215

>  <Name> (1,989)
Losmapimod (GW856553X)

>  <Synonyms> (1,989)
GW856553, GSK-AHAB

>  <Target> (1,989)
Apoptosis related,Autophagy,p38 MAPK

>  <Form> (1,989)
free base

>  <CAS> (1,989)
585543-15-3

>  <URL> (1,989)
http://selleckchem.com/products/losmapimod-gw856553x.html

$$$$
YH239-EE.cdx
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>  <Mol_ID> (1,990)
2748

>  <Formula> (1,990)
C25H27Cl2N3O4

>  <MolWeight> (1,990)
504.40558

>  <Cat> (1,990)
S7489

>  <Name> (1,990)
YH239-EE

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
MDM2/MDMX

>  <Form> (1,990)
free base

>  <CAS> (1,990)
1364488-67-4

>  <URL> (1,990)
http://selleckchem.com/products/yh239-ee.html

$$$$
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>  <Formula> (1,991)
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>  <MolWeight> (1,991)
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>  <Cat> (1,991)
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>  <Name> (1,991)
GNE-0877

>  <Synonyms> (1,991)
DNL201

>  <Target> (1,991)
LRRK2

>  <Form> (1,991)
free base

>  <CAS> (1,991)
1374828-69-9

>  <URL> (1,991)
http://selleckchem.com/products/gne-0877.html

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>  <MolWeight> (1,997)
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>  <Name> (1,997)
Darapladib (SB-480848)

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
Phospholipase (e.g. PLA)

>  <Form> (1,997)
free base

>  <CAS> (1,997)
356057-34-6

>  <URL> (1,997)
http://selleckchem.com/products/darapladib-sb-480848.html

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>  <Formula> (1,998)
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>  <MolWeight> (1,998)
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>  <Cat> (1,998)
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>  <Name> (1,998)
UNC2881

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Axl,Mertk,Tyro3

>  <Form> (1,998)
free base

>  <CAS> (1,998)
1493764-08-1

>  <URL> (1,998)
http://selleckchem.com/products/unc2881.html

$$$$

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>  <Formula> (1,999)
C27H32ClNO4S

>  <MolWeight> (1,999)
502.06528

>  <Cat> (1,999)
S7177

>  <Name> (1,999)
PF-543 hydrochloride

>  <Synonyms> (1,999)
N/A

>  <Target> (1,999)
Apoptosis related,Autophagy,SPHK

>  <Form> (1,999)
hydrochloride

>  <CAS> (1,999)
1706522-79-3

>  <URL> (1,999)
http://selleckchem.com/products/pf-543.html

$$$$
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M  END
>  <Mol_ID> (2,000)
2758

>  <Formula> (2,000)
C21H21N3O2S

>  <MolWeight> (2,000)
379.47534

>  <Cat> (2,000)
S7104

>  <Name> (2,000)
AZD1208

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Apoptosis related,Autophagy,Pim

>  <Form> (2,000)
free base

>  <CAS> (2,000)
1204144-28-4

>  <URL> (2,000)
http://selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,001)
2759

>  <Formula> (2,001)
C18H16N2OS

>  <MolWeight> (2,001)
308.39744

>  <Cat> (2,001)
S7493

>  <Name> (2,001)
INH1

>  <Synonyms> (2,001)
IBT 13131

>  <Target> (2,001)
Microtubule Associated

>  <Form> (2,001)
free base

>  <CAS> (2,001)
313553-47-8

>  <URL> (2,001)
http://selleckchem.com/products/inh1.html

$$$$
PTC-209 HBr.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,002)
2760

>  <Formula> (2,002)
C17H14Br3N5OS

>  <MolWeight> (2,002)
576.10296

>  <Cat> (2,002)
S7539

>  <Name> (2,002)
PTC-209 HBr

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
BMI-1

>  <Form> (2,002)
free base

>  <CAS> (2,002)
1217022-63-3

>  <URL> (2,002)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,003)
2761

>  <Formula> (2,003)
C26H25Cl2N3O3

>  <MolWeight> (2,003)
498.401

>  <Cat> (2,003)
S7041

>  <Name> (2,003)
CX-6258 HCl

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
Pim

>  <Form> (2,003)
Hydrochloride

>  <CAS> (2,003)
1353859-00-3

>  <URL> (2,003)
http://selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,004)
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>  <Formula> (2,004)
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>  <MolWeight> (2,004)
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>  <Cat> (2,004)
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>  <Name> (2,004)
EHT 1864 2HCl

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
Rho

>  <Form> (2,004)
dihydrochloride

>  <CAS> (2,004)
754240-09-0

>  <URL> (2,004)
http://selleckchem.com/products/eht-1864.html

$$$$
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>  <Mol_ID> (2,005)
2763

>  <Formula> (2,005)
C29H28N6O2

>  <MolWeight> (2,005)
492.57162

>  <Cat> (2,005)
S7067

>  <Name> (2,005)
Tepotinib (EMD 1214063)

>  <Synonyms> (2,005)
MSC2156119

>  <Target> (2,005)
Autophagy,c-Met

>  <Form> (2,005)
free base

>  <CAS> (2,005)
1100598-32-0

>  <URL> (2,005)
http://selleckchem.com/products/emd-1214063.html

$$$$
LDC000067.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,006)
2764

>  <Formula> (2,006)
C18H18N4O3S

>  <MolWeight> (2,006)
370.42552

>  <Cat> (2,006)
S7461

>  <Name> (2,006)
LDC000067

>  <Synonyms> (2,006)
LDC067

>  <Target> (2,006)
CDK

>  <Form> (2,006)
free base

>  <CAS> (2,006)
1073485-20-7

>  <URL> (2,006)
http://selleckchem.com/products/ldc000067.html

$$$$
XMD8-92.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,007)
2766

>  <Formula> (2,007)
C26H30N6O3

>  <MolWeight> (2,007)
474.5548

>  <Cat> (2,007)
S7525

>  <Name> (2,007)
XMD8-92

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Epigenetic Reader Domain,ERK

>  <Form> (2,007)
free base

>  <CAS> (2,007)
1234480-50-2

>  <URL> (2,007)
http://selleckchem.com/products/xmd8-92.html

$$$$
PF-04620110.cdx
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M  END
>  <Mol_ID> (2,008)
2767

>  <Formula> (2,008)
C21H24N4O4

>  <MolWeight> (2,008)
396.43966

>  <Cat> (2,008)
S7192

>  <Name> (2,008)
PF-04620110

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
Acyltransferase,Transferase

>  <Form> (2,008)
free base

>  <CAS> (2,008)
1109276-89-2

>  <URL> (2,008)
http://selleckchem.com/products/pf-04620110.html

$$$$
IWP-2.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,009)
2768

>  <Formula> (2,009)
C22H18N4O2S3

>  <MolWeight> (2,009)
466.59892

>  <Cat> (2,009)
S7085

>  <Name> (2,009)
IWP-2

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
Casein Kinase,Wnt/beta-catenin

>  <Form> (2,009)
Free Base

>  <CAS> (2,009)
686770-61-6

>  <URL> (2,009)
http://selleckchem.com/products/iwp-2.html

$$$$
INH6.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,010)
2769

>  <Formula> (2,010)
C19H18N2OS

>  <MolWeight> (2,010)
322.42402

>  <Cat> (2,010)
S7494

>  <Name> (2,010)
INH6

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Microtubule Associated

>  <Form> (2,010)
free base

>  <CAS> (2,010)
1001753-24-7

>  <URL> (2,010)
http://selleckchem.com/products/inh6.html

$$$$
CGI1746 .cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,011)
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>  <Formula> (2,011)
C34H37N5O4

>  <MolWeight> (2,011)
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>  <Cat> (2,011)
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>  <Name> (2,011)
CGI1746

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
BTK

>  <Form> (2,011)
free base

>  <CAS> (2,011)
910232-84-7

>  <URL> (2,011)
http://selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
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M  END
>  <Mol_ID> (2,012)
2771

>  <Formula> (2,012)
C22H26N4O3

>  <MolWeight> (2,012)
394.46684

>  <Cat> (2,012)
S7462

>  <Name> (2,012)
PI-1840

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Proteasome

>  <Form> (2,012)
free base

>  <CAS> (2,012)
1401223-22-0

>  <URL> (2,012)
http://selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9877    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,013)
2772

>  <Formula> (2,013)
C13H13BrN2O4S

>  <MolWeight> (2,013)
373.22232

>  <Cat> (2,013)
S7383

>  <Name> (2,013)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (2,013)
L-p-Bromotetramisole Oxalate

>  <Target> (2,013)
phosphatase

>  <Form> (2,013)
Oxalate

>  <CAS> (2,013)
62284-79-1

>  <URL> (2,013)
http://selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,014)
2773

>  <Formula> (2,014)
C8H11ClFNO2S

>  <MolWeight> (2,014)
239.6948432

>  <Cat> (2,014)
S7378

>  <Name> (2,014)
AEBSF HCl

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Serine Protease

>  <Form> (2,014)
Hydrochloride

>  <CAS> (2,014)
30827-99-7

>  <URL> (2,014)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
2774

>  <Formula> (2,015)
C19H17Cl3N4O3

>  <MolWeight> (2,015)
455.72228

>  <Cat> (2,015)
S7429

>  <Name> (2,015)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
MALT

>  <Form> (2,015)
free base

>  <CAS> (2,015)
1047953-91-2

>  <URL> (2,015)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
PF-3758309.cdx
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,016)
2776

>  <Formula> (2,016)
C25H30N8OS

>  <MolWeight> (2,016)
490.6237

>  <Cat> (2,016)
S7094

>  <Name> (2,016)
PF-3758309

>  <Synonyms> (2,016)
PF-03758309

>  <Target> (2,016)
Apoptosis related,PAK

>  <Form> (2,016)
free base

>  <CAS> (2,016)
898044-15-0

>  <URL> (2,016)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,017)
C19H18ClN5OS

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>  <Cat> (2,017)
S7304

>  <Name> (2,017)
CPI-203

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Epigenetic Reader Domain

>  <Form> (2,017)
free base

>  <CAS> (2,017)
1446144-04-2

>  <URL> (2,017)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,018)
2778

>  <Formula> (2,018)
C13H10Cl2N2O4S

>  <MolWeight> (2,018)
361.2005

>  <Cat> (2,018)
S7484

>  <Name> (2,018)
FH535

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
PPAR,Wnt/beta-catenin

>  <Form> (2,018)
free base

>  <CAS> (2,018)
108409-83-2

>  <URL> (2,018)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/04092413262D

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1/2H2SO4
M  END
>  <Mol_ID> (2,019)
2779

>  <Formula> (2,019)
C20H38N6O4R

>  <MolWeight> (2,019)
426.55352

>  <Cat> (2,019)
S7380

>  <Name> (2,019)
Leupeptin Hemisulfate

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (2,019)
sulfate

>  <CAS> (2,019)
103476-89-7

>  <URL> (2,019)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/04092413262D

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2781

>  <Formula> (2,020)
C25H21F3N4O3S

>  <MolWeight> (2,020)
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>  <Cat> (2,020)
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>  <Name> (2,020)
TMP269

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
HDAC

>  <Form> (2,020)
free base

>  <CAS> (2,020)
1314890-29-3

>  <URL> (2,020)
http://selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
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348086-71-5

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CDK

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1169562-71-3

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ERK

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free base

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865362-74-9

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Tip60 HAT inhibitor

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Histone Acetyltransferase

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1243583-85-8

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cAMP

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885434-70-8

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 28 33  1  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
2787

>  <Formula> (2,026)
C28H30F2N2O2

>  <MolWeight> (2,026)
464.5468064

>  <Cat> (2,026)
S7501

>  <Name> (2,026)
HO-3867

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
Apoptosis related,STAT

>  <Form> (2,026)
free base

>  <CAS> (2,026)
1172133-28-6

>  <URL> (2,026)
http://selleckchem.com/products/ho-3867.html

$$$$
GNE7915.cdx
csChFnd80/04092413262D

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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  8 30  1  0  0  0  0
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M  END
>  <Mol_ID> (2,027)
2788

>  <Formula> (2,027)
C19H21F4N5O3

>  <MolWeight> (2,027)
443.3953528

>  <Cat> (2,027)
S7528

>  <Name> (2,027)
GNE-7915

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
LRRK2

>  <Form> (2,027)
free base

>  <CAS> (2,027)
1351761-44-8

>  <URL> (2,027)
http://selleckchem.com/products/gne-7915.html

$$$$
Pepstatin A.cdx
csChFnd80/04092413262D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
2789

>  <Formula> (2,028)
C34H63N5O9

>  <MolWeight> (2,028)
685.89212

>  <Cat> (2,028)
S7381

>  <Name> (2,028)
Pepstatin A

>  <Synonyms> (2,028)
Pepstatin

>  <Target> (2,028)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (2,028)
free base

>  <CAS> (2,028)
26305-03-3

>  <URL> (2,028)
http://selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/04092413262D

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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,029)
2790

>  <Formula> (2,029)
C21H18Cl2N4OS

>  <MolWeight> (2,029)
445.36482

>  <Cat> (2,029)
S7269

>  <Name> (2,029)
PD173955

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Bcr-Abl

>  <Form> (2,029)
free base

>  <CAS> (2,029)
260415-63-2

>  <URL> (2,029)
http://selleckchem.com/products/pd173955.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (2,030)
2791

>  <Formula> (2,030)
C10H19N2O5P

>  <MolWeight> (2,030)
278.242021

>  <Cat> (2,030)
S7548

>  <Name> (2,030)
Rilmenidine Phosphate

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
Imidazoline Receptor

>  <Form> (2,030)
Phosphate

>  <CAS> (2,030)
85409-38-7

>  <URL> (2,030)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,031)
2792

>  <Formula> (2,031)
C26H26F3N7O2

>  <MolWeight> (2,031)
525.5255496

>  <Cat> (2,031)
S7309

>  <Name> (2,031)
BAY 87-2243

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
1227158-85-1

>  <URL> (2,031)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,032)
2793

>  <Formula> (2,032)
C15H14O3S2

>  <MolWeight> (2,032)
306.39986

>  <Cat> (2,032)
S7430

>  <Name> (2,032)
SB-3CT

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
MMP

>  <Form> (2,032)
free base

>  <CAS> (2,032)
292605-14-2

>  <URL> (2,032)
http://selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,033)
2794

>  <Formula> (2,033)
C16H21ClIN3O4S

>  <MolWeight> (2,033)
513.77811

>  <Cat> (2,033)
S7332

>  <Name> (2,033)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
Ras

>  <Form> (2,033)
free base

>  <CAS> (2,033)
1469337-91-4

>  <URL> (2,033)
http://selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,034)
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>  <Formula> (2,034)
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>  <MolWeight> (2,034)
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>  <Cat> (2,034)
S7337

>  <Name> (2,034)
SH-4-54

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
STAT

>  <Form> (2,034)
free base

>  <CAS> (2,034)
1456632-40-8

>  <URL> (2,034)
http://selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,035)
2797

>  <Formula> (2,035)
C52H79N5O12

>  <MolWeight> (2,035)
966.20996

>  <Cat> (2,035)
S7091

>  <Name> (2,035)
Zotarolimus (ABT-578)

>  <Synonyms> (2,035)
A 179578

>  <Target> (2,035)
FKBP,mTOR

>  <Form> (2,035)
free base

>  <CAS> (2,035)
221877-54-9

>  <URL> (2,035)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,036)
2798

>  <Formula> (2,036)
C11H8FNO2S

>  <MolWeight> (2,036)
237.2501232

>  <Cat> (2,036)
S7424

>  <Name> (2,036)
PD 151746

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
Cysteine Protease

>  <Form> (2,036)
free base

>  <CAS> (2,036)
179461-52-0

>  <URL> (2,036)
http://selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,037)
2799

>  <Formula> (2,037)
C24H18N4O

>  <MolWeight> (2,037)
378.42592

>  <Cat> (2,037)
S7119

>  <Name> (2,037)
Go6976

>  <Synonyms> (2,037)
PD406976

>  <Target> (2,037)
FLT3,JAK,PKC

>  <Form> (2,037)
free base

>  <CAS> (2,037)
136194-77-9

>  <URL> (2,037)
http://selleckchem.com/products/go6976.html

$$$$
WH-4-023.cdx
csChFnd80/04092413262D

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   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
2800

>  <Formula> (2,038)
C32H36N6O4

>  <MolWeight> (2,038)
568.66604

>  <Cat> (2,038)
S7565

>  <Name> (2,038)
WH-4-023

>  <Synonyms> (2,038)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (2,038)
SIK,Src

>  <Form> (2,038)
free base

>  <CAS> (2,038)
837422-57-8

>  <URL> (2,038)
http://selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,039)
2802

>  <Formula> (2,039)
C23H34N3Na2O10P

>  <MolWeight> (2,039)
589.483461

>  <Cat> (2,039)
S7382

>  <Name> (2,039)
Phosphoramidon Disodium Salt

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
RAAS

>  <Form> (2,039)
Disodium Salt

>  <CAS> (2,039)
164204-38-0

>  <URL> (2,039)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/04092413262D

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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,040)
2803

>  <Formula> (2,040)
C19H17NO3

>  <MolWeight> (2,040)
307.34318

>  <Cat> (2,040)
S7310

>  <Name> (2,040)
SF1670

>  <Synonyms> (2,040)
N/A

>  <Target> (2,040)
PTEN

>  <Form> (2,040)
free base

>  <CAS> (2,040)
345630-40-2

>  <URL> (2,040)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/04092413262D

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 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2804

>  <Formula> (2,041)
C22H20FN3O2

>  <MolWeight> (2,041)
377.4115032

>  <Cat> (2,041)
S7566

>  <Name> (2,041)
IM-12

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
GSK-3

>  <Form> (2,041)
free base

>  <CAS> (2,041)
1129669-05-1

>  <URL> (2,041)
http://selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,042)
2805

>  <Formula> (2,042)
C40H37N5O

>  <MolWeight> (2,042)
603.75468

>  <Cat> (2,042)
S7224

>  <Name> (2,042)
Deltarasin

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
PDE,Ras

>  <Form> (2,042)
free base

>  <CAS> (2,042)
1440898-61-2

>  <URL> (2,042)
http://selleckchem.com/products/deltarasin.html

$$$$
 Optovin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,043)
2806

>  <Formula> (2,043)
C15H13N3OS2

>  <MolWeight> (2,043)
315.41322

>  <Cat> (2,043)
S8073

>  <Name> (2,043)
Optovin

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
TRP Channel

>  <Form> (2,043)
free base

>  <CAS> (2,043)
348575-88-2

>  <URL> (2,043)
http://selleckchem.com/products/optovin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,044)
2808

>  <Formula> (2,044)
C20H18FN5O2

>  <MolWeight> (2,044)
379.3876232

>  <Cat> (2,044)
S7097

>  <Name> (2,044)
HSP990 (NVP-HSP990)

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Apoptosis related,HSP (HSP90)

>  <Form> (2,044)
free base

>  <CAS> (2,044)
934343-74-5

>  <URL> (2,044)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,045)
2811

>  <Formula> (2,045)
C23H27FN4O3

>  <MolWeight> (2,045)
426.4838832

>  <Cat> (2,045)
S1724

>  <Name> (2,045)
Paliperidone

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Dopamine Receptor

>  <Form> (2,045)
free base

>  <CAS> (2,045)
144598-75-4

>  <URL> (2,045)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
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>  <Name> (2,046)
Santacruzamate A (CAY10683)

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
HDAC

>  <Form> (2,046)
free base

>  <CAS> (2,046)
1477949-42-0

>  <URL> (2,046)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

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>  <Cat> (2,047)
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>  <Name> (2,047)
6H05

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Ras

>  <Form> (2,047)
free base

>  <CAS> (2,047)
2061344-88-3

>  <URL> (2,047)
http://selleckchem.com/products/6h05.html

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PCM-075, NMS1286937

>  <Target> (2,048)
Apoptosis related,PLK

>  <Form> (2,048)
free base

>  <CAS> (2,048)
1034616-18-6

>  <URL> (2,048)
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M  END
>  <Mol_ID> (2,049)
2816

>  <Formula> (2,049)
C28H24Cl2FN5O2

>  <MolWeight> (2,049)
552.4268632

>  <Cat> (2,049)
S7355

>  <Name> (2,049)
ARQ 621

>  <Synonyms> (2,049)
N/A

>  <Target> (2,049)
Kinesin

>  <Form> (2,049)
free base

>  <CAS> (2,049)
1095253-39-6

>  <URL> (2,049)
http://selleckchem.com/products/arq-621.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,050)
2817

>  <Formula> (2,050)
C42H40N2O8

>  <MolWeight> (2,050)
700.7756

>  <Cat> (2,050)
S8061

>  <Name> (2,050)
Sabutoclax

>  <Synonyms> (2,050)
BI-97C1

>  <Target> (2,050)
Bcl-2

>  <Form> (2,050)
free base

>  <CAS> (2,050)
1228108-65-3

>  <URL> (2,050)
http://selleckchem.com/products/sabutoclax.html

$$$$
Lomitapide.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,051)
2818

>  <Formula> (2,051)
C39H37F6N3O2

>  <MolWeight> (2,051)
693.7203992

>  <Cat> (2,051)
S7635

>  <Name> (2,051)
Lomitapide

>  <Synonyms> (2,051)
AEGR-733, BMS-201038

>  <Target> (2,051)
MTP

>  <Form> (2,051)
free base

>  <CAS> (2,051)
182431-12-5

>  <URL> (2,051)
http://selleckchem.com/products/lomitapide.html

$$$$
ESI-09.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,052)
2819

>  <Formula> (2,052)
C16H15ClN4O2

>  <MolWeight> (2,052)
330.7689

>  <Cat> (2,052)
S7499

>  <Name> (2,052)
ESI-09

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
cAMP

>  <Form> (2,052)
free base

>  <CAS> (2,052)
263707-16-0

>  <URL> (2,052)
http://selleckchem.com/products/esi-09.html

$$$$
INCB024360.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,053)
2820

>  <Formula> (2,053)
C9H7ClFN5O2

>  <MolWeight> (2,053)
271.6355832

>  <Cat> (2,053)
S7587

>  <Name> (2,053)
Epacadostat (INCB024360) analogue

>  <Synonyms> (2,053)
INCB14943

>  <Target> (2,053)
IDO/TDO

>  <Form> (2,053)
free base

>  <CAS> (2,053)
914471-09-3

>  <URL> (2,053)
http://selleckchem.com/products/incb024360.html

$$$$
GNE-9605.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,054)
2821

>  <Formula> (2,054)
C17H20ClF4N7O

>  <MolWeight> (2,054)
449.8336128

>  <Cat> (2,054)
S7368

>  <Name> (2,054)
GNE-9605

>  <Synonyms> (2,054)
N/A

>  <Target> (2,054)
LRRK2

>  <Form> (2,054)
free base

>  <CAS> (2,054)
1536200-31-3

>  <URL> (2,054)
http://selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,055)
2822

>  <Formula> (2,055)
C21H23N5O3S

>  <MolWeight> (2,055)
425.50402

>  <Cat> (2,055)
S7605

>  <Name> (2,055)
Filgotinib (GLPG0634)

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
JAK

>  <Form> (2,055)
free base

>  <CAS> (2,055)
1206161-97-8

>  <URL> (2,055)
http://selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,056)
2823

>  <Formula> (2,056)
C31H42FN3O12

>  <MolWeight> (2,056)
667.6764832

>  <Cat> (2,056)
S7312

>  <Name> (2,056)
Z-DEVD-FMK

>  <Synonyms> (2,056)
Caspase-3 Inhibitor

>  <Target> (2,056)
Caspase

>  <Form> (2,056)
free base

>  <CAS> (2,056)
210344-95-9

>  <URL> (2,056)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,057)
2824

>  <Formula> (2,057)
C19H19N3O2

>  <MolWeight> (2,057)
321.37306

>  <Cat> (2,057)
S7315

>  <Name> (2,057)
PFI-3

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Epigenetic Reader Domain

>  <Form> (2,057)
free base

>  <CAS> (2,057)
1819363-80-8

>  <URL> (2,057)
http://selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,058)
2826

>  <Formula> (2,058)
C21H22N6O

>  <MolWeight> (2,058)
374.43898

>  <Cat> (2,058)
S7160

>  <Name> (2,058)
Glasdegib (PF-04449913)

>  <Synonyms> (2,058)
N/A

>  <Target> (2,058)
Hedgehog/Smoothened

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
1095173-27-5

>  <URL> (2,058)
http://selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,059)
2827

>  <Formula> (2,059)
C26H33FN4O3S

>  <MolWeight> (2,059)
500.6286232

>  <Cat> (2,059)
S7009

>  <Name> (2,059)
LCL161

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
IAP,Mitochondrial Metabolism

>  <Form> (2,059)
free base

>  <CAS> (2,059)
1005342-46-0

>  <URL> (2,059)
http://selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,060)
2828

>  <Formula> (2,060)
C15H17ClIN3O3

>  <MolWeight> (2,060)
449.67125

>  <Cat> (2,060)
S7331

>  <Name> (2,060)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (2,060)
N/A

>  <Target> (2,060)
Ras

>  <Form> (2,060)
free base

>  <CAS> (2,060)
1469337-95-8

>  <URL> (2,060)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/04092413262D

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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 18  2  0  0  0  0
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 21 22  1  0  0  0  0
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 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
2829

>  <Formula> (2,061)
C20H17F3N2O4

>  <MolWeight> (2,061)
406.3551896

>  <Cat> (2,061)
S7617

>  <Name> (2,061)
Tasquinimod

>  <Synonyms> (2,061)
ABR-215050

>  <Target> (2,061)
HDAC

>  <Form> (2,061)
free base

>  <CAS> (2,061)
254964-60-8

>  <URL> (2,061)
http://selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
2830

>  <Formula> (2,062)
C23H13Cl2N3O2

>  <MolWeight> (2,062)
434.27422

>  <Cat> (2,062)
S7577

>  <Name> (2,062)
AGK2

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
Sirtuin

>  <Form> (2,062)
free base

>  <CAS> (2,062)
304896-28-4

>  <URL> (2,062)
http://selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
2831

>  <Formula> (2,063)
C22H36O3

>  <MolWeight> (2,063)
348.51944

>  <Cat> (2,063)
S7582

>  <Name> (2,063)
Anacardic Acid

>  <Synonyms> (2,063)
6-pentadecylsalicylic Acid

>  <Target> (2,063)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (2,063)
free base

>  <CAS> (2,063)
16611-84-0

>  <URL> (2,063)
http://selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 11 29  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,064)
2833

>  <Formula> (2,064)
C28H21F4N5O2

>  <MolWeight> (2,064)
535.4922528

>  <Cat> (2,064)
S7519

>  <Name> (2,064)
GNF-5837

>  <Synonyms> (2,064)
N/A

>  <Target> (2,064)
Trk receptor

>  <Form> (2,064)
free base

>  <CAS> (2,064)
1033769-28-6

>  <URL> (2,064)
http://selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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I¦ÊB/IKK

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free base

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1421227-53-3

>  <URL> (2,065)
http://selleckchem.com/products/ws6.html

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MG 101.cdx
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Calpain inhibitor-1, Ac-LLnL-CHO

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Cysteine Protease

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Oxalate

>  <CAS> (2,066)
110044-82-1

>  <URL> (2,066)
http://selleckchem.com/products/mg-101-alln.html

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Splitomicin.cdx
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2836

>  <Formula> (2,067)
C13H10O2

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>  <Cat> (2,067)
S7593

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Splitomicin

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>  <Target> (2,067)
HDAC

>  <Form> (2,067)
free base

>  <CAS> (2,067)
5690-03-9

>  <URL> (2,067)
http://selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/04092413262D

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LY2874455

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FGFR,VEGFR

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free base

>  <CAS> (2,068)
1254473-64-7

>  <URL> (2,068)
http://selleckchem.com/products/ly2874455.html

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M  END
>  <Mol_ID> (2,069)
2838

>  <Formula> (2,069)
C27H27N5

>  <MolWeight> (2,069)
421.53678

>  <Cat> (2,069)
S7343

>  <Name> (2,069)
URMC-099

>  <Synonyms> (2,069)
N/A

>  <Target> (2,069)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (2,069)
free base

>  <CAS> (2,069)
1229582-33-5

>  <URL> (2,069)
http://selleckchem.com/products/urmc-099.html

$$$$
UMI-77 .cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  7 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,070)
2839

>  <Formula> (2,070)
C18H14BrNO5S2

>  <MolWeight> (2,070)
468.34146

>  <Cat> (2,070)
S7531

>  <Name> (2,070)
UMI-77

>  <Synonyms> (2,070)
N/A

>  <Target> (2,070)
Bcl-2

>  <Form> (2,070)
free base

>  <CAS> (2,070)
518303-20-3

>  <URL> (2,070)
http://selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,071)
2840

>  <Formula> (2,071)
C23H25F4N3O3S

>  <MolWeight> (2,071)
499.5215128

>  <Cat> (2,071)
S7294

>  <Name> (2,071)
PFI-2 HCl

>  <Synonyms> (2,071)
N/A

>  <Target> (2,071)
Histone Methyltransferase,SETD

>  <Form> (2,071)
Hydrochloride

>  <CAS> (2,071)
1627607-87-7

>  <URL> (2,071)
http://selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,072)
2841

>  <Formula> (2,072)
C18H25N5S2

>  <MolWeight> (2,072)
375.5546

>  <Cat> (2,072)
S7619

>  <Name> (2,072)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (2,072)
N/A

>  <Target> (2,072)
Histone Methyltransferase,MLL

>  <Form> (2,072)
free base

>  <CAS> (2,072)
1271738-59-0

>  <URL> (2,072)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
LY2119620.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,073)
2842

>  <Formula> (2,073)
C19H24ClN5O3S

>  <MolWeight> (2,073)
437.94356

>  <Cat> (2,073)
S7366

>  <Name> (2,073)
LY2119620

>  <Synonyms> (2,073)
N/A

>  <Target> (2,073)
AChR

>  <Form> (2,073)
free base

>  <CAS> (2,073)
886047-22-9

>  <URL> (2,073)
http://selleckchem.com/products/ly2119620.html

$$$$
Remodelin.cdx
csChFnd80/04092413262D

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Remodelin hydrobromide

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Remodelin HBr

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Histone Acetyltransferase

>  <Form> (2,074)
hydrobromide

>  <CAS> (2,074)
1622921-15-6

>  <URL> (2,074)
http://selleckchem.com/products/remodelin.html

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GSK650394.cdx
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SGK

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free base

>  <CAS> (2,075)
890842-28-1

>  <URL> (2,075)
http://selleckchem.com/products/gsk650394.html

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FLT3

>  <Form> (2,076)
free base

>  <CAS> (2,076)
1457983-28-6

>  <URL> (2,076)
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TGF-beta/Smad

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1352608-82-2

>  <URL> (2,077)
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M  END
>  <Mol_ID> (2,078)
2847

>  <Formula> (2,078)
C20H15NO3

>  <MolWeight> (2,078)
317.338

>  <Cat> (2,078)
S7658

>  <Name> (2,078)
Kartogenin

>  <Synonyms> (2,078)
KGN

>  <Target> (2,078)
TGF-beta/Smad

>  <Form> (2,078)
free base

>  <CAS> (2,078)
4727-31-5

>  <URL> (2,078)
http://selleckchem.com/products/kartogenin.html

$$$$
Heparin sodium.cdx
csChFnd80/04092413262D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (2,079)
2848

>  <Formula> (2,079)
C33H47N3O39R4S6-8

>  <MolWeight> (2,079)
1302.11298

>  <Cat> (2,079)
S1346

>  <Name> (2,079)
Heparin sodium

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Autophagy,Factor Xa,Thrombin

>  <Form> (2,079)
Sodium salt

>  <CAS> (2,079)
9041-08-1

>  <URL> (2,079)
http://selleckchem.com/products/Heparin-sodium.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,080)
2850

>  <Formula> (2,080)
C17H22N8O

>  <MolWeight> (2,080)
354.40958

>  <Cat> (2,080)
S7016

>  <Name> (2,080)
VS-5584 (SB2343)

>  <Synonyms> (2,080)
N/A

>  <Target> (2,080)
PI3K

>  <Form> (2,080)
free base

>  <CAS> (2,080)
1246560-33-7

>  <URL> (2,080)
http://selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/04092413262D

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>  <Formula> (2,081)
C25H24N4O2

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Bisindolylmaleimide I (GF109203X)

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GO 6850

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PKC

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free base

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133052-90-1

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http://selleckchem.com/products/gf109203x.html

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Ro5203280.cdx
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Ro3280

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Ro5203280

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PLK

>  <Form> (2,082)
free base

>  <CAS> (2,082)
1062243-51-9

>  <URL> (2,082)
http://selleckchem.com/products/ro3280.html

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PJ34.cdx
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2853

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C17H18ClN3O2

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331.79672

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PJ34 HCl

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
PARP

>  <Form> (2,083)
Hydrochloride

>  <CAS> (2,083)
344458-15-7

>  <URL> (2,083)
http://selleckchem.com/products/pj34-hcl.html

$$$$
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I¦ÊB/IKK

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free base

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196309-76-9

>  <URL> (2,084)
http://selleckchem.com/products/bay-11-7085.html

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JNK Inhibitor IX.cdx
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M  END
>  <Mol_ID> (2,085)
2855

>  <Formula> (2,085)
C20H16N2OS

>  <MolWeight> (2,085)
332.41884

>  <Cat> (2,085)
S7508

>  <Name> (2,085)
JNK Inhibitor IX

>  <Synonyms> (2,085)
TCS JNK 5a

>  <Target> (2,085)
JNK

>  <Form> (2,085)
free base

>  <CAS> (2,085)
312917-14-9

>  <URL> (2,085)
http://selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,086)
2856

>  <Formula> (2,086)
C30H30Cl2N4O4

>  <MolWeight> (2,086)
581.4896

>  <Cat> (2,086)
S8065

>  <Name> (2,086)
Nutlin-3b

>  <Synonyms> (2,086)
(+)-Nutlin-3

>  <Target> (2,086)
MDM2/MDMX

>  <Form> (2,086)
free base

>  <CAS> (2,086)
675576-97-3

>  <URL> (2,086)
http://selleckchem.com/products/nutlin-3b.html

$$$$
WS3.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,087)
2858

>  <Formula> (2,087)
C28H30F3N7O3

>  <MolWeight> (2,087)
569.5781096

>  <Cat> (2,087)
S7441

>  <Name> (2,087)
WS3

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
I¦ÊB/IKK

>  <Form> (2,087)
free base

>  <CAS> (2,087)
1421227-52-2

>  <URL> (2,087)
http://selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,088)
2859

>  <Formula> (2,088)
C20H28ClN7O3S

>  <MolWeight> (2,088)
481.99942

>  <Cat> (2,088)
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>  <Name> (2,088)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (2,088)
PRT2070 hydrochloride

>  <Target> (2,088)
JAK,Syk

>  <Form> (2,088)
hydrochloride

>  <CAS> (2,088)
1369761-01-2

>  <URL> (2,088)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,089)
2860

>  <Formula> (2,089)
C12H11NO3

>  <MolWeight> (2,089)
217.22064

>  <Cat> (2,089)
S7188

>  <Name> (2,089)
CID755673

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
CaMK,PKD

>  <Form> (2,089)
free base

>  <CAS> (2,089)
521937-07-5

>  <URL> (2,089)
http://selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,090)
2861

>  <Formula> (2,090)
C26H44O4

>  <MolWeight> (2,090)
420.62516

>  <Cat> (2,090)
S7660

>  <Name> (2,090)
Obeticholic Acid

>  <Synonyms> (2,090)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (2,090)
Autophagy,FXR

>  <Form> (2,090)
free base

>  <CAS> (2,090)
459789-99-2

>  <URL> (2,090)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
RG7388.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,091)
2862

>  <Formula> (2,091)
C31H29Cl2F2N3O4

>  <MolWeight> (2,091)
616.4824664

>  <Cat> (2,091)
S7205

>  <Name> (2,091)
Idasanutlin (RG-7388)

>  <Synonyms> (2,091)
N/A

>  <Target> (2,091)
MDM2/MDMX

>  <Form> (2,091)
free base

>  <CAS> (2,091)
1229705-06-9

>  <URL> (2,091)
http://selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,092)
2863

>  <Formula> (2,092)
C18H28ClN3O5S

>  <MolWeight> (2,092)
433.95002

>  <Cat> (2,092)
S4430

>  <Name> (2,092)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (2,092)
HCQ

>  <Target> (2,092)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (2,092)
Sulfate

>  <CAS> (2,092)
747-36-4

>  <URL> (2,092)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/04092413262D

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  5 20  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,093)
2864

>  <Formula> (2,093)
C13H10BrN3O4

>  <MolWeight> (2,093)
352.1402

>  <Cat> (2,093)
S7651

>  <Name> (2,093)
SB225002

>  <Synonyms> (2,093)
N/A

>  <Target> (2,093)
CXCR

>  <Form> (2,093)
free base

>  <CAS> (2,093)
182498-32-4

>  <URL> (2,093)
http://selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,094)
2865

>  <Formula> (2,094)
C18H25N5S2

>  <MolWeight> (2,094)
375.5546

>  <Cat> (2,094)
S7618

>  <Name> (2,094)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
Histone Methyltransferase,MLL

>  <Form> (2,094)
free base

>  <CAS> (2,094)
1271738-62-5

>  <URL> (2,094)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/04092413262D

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A   66
5/2H2O
M  END
>  <Mol_ID> (2,095)
2866

>  <Formula> (2,095)
C48H58N6Na3O8R+3

>  <MolWeight> (2,095)
915.97883

>  <Cat> (2,095)
S7678

>  <Name> (2,095)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (2,095)
Sacubitril, Valsartan

>  <Target> (2,095)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (2,095)
Sodium salt hydrate

>  <CAS> (2,095)
936623-90-4

>  <URL> (2,095)
http://selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,096)
2867

>  <Formula> (2,096)
C21H19FN6O2

>  <MolWeight> (2,096)
406.4129632

>  <Cat> (2,096)
S7536

>  <Name> (2,096)
Lorlatinib?(PF-6463922)

>  <Synonyms> (2,096)
N/A

>  <Target> (2,096)
ALK,Apoptosis related,ROS1

>  <Form> (2,096)
free base

>  <CAS> (2,096)
1454846-35-5

>  <URL> (2,096)
http://selleckchem.com/products/pf-06463922.html

$$$$
DTP3.cdx
csChFnd80/04092413262D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,097)
2868

>  <Formula> (2,097)
C26H35N7O5

>  <MolWeight> (2,097)
525.6

>  <Cat> (2,097)
S7637

>  <Name> (2,097)
DTP3

>  <Synonyms> (2,097)
N/A

>  <Target> (2,097)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (2,097)
free base

>  <CAS> (2,097)
1809784-29-9

>  <URL> (2,097)
http://selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,098)
2869

>  <Formula> (2,098)
C49H54F2N8O6

>  <MolWeight> (2,098)
888.9998664

>  <Cat> (2,098)
S7579

>  <Name> (2,098)
Ledipasvir (GS5885)

>  <Synonyms> (2,098)
N/A

>  <Target> (2,098)
COVID-19,HCV Protease

>  <Form> (2,098)
free base

>  <CAS> (2,098)
1256388-51-8

>  <URL> (2,098)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,099)
2870

>  <Formula> (2,099)
C18H12F6N6O

>  <MolWeight> (2,099)
442.3178992

>  <Cat> (2,099)
S7707

>  <Name> (2,099)
Verdinexor (KPT-335)

>  <Synonyms> (2,099)
ATG-527

>  <Target> (2,099)
CRM1

>  <Form> (2,099)
free base

>  <CAS> (2,099)
1392136-43-4

>  <URL> (2,099)
http://selleckchem.com/products/verdinexor-kpt-335.html

$$$$
SP2509.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,100)
2872

>  <Formula> (2,100)
C19H20ClN3O5S

>  <MolWeight> (2,100)
437.8972

>  <Cat> (2,100)
S7680

>  <Name> (2,100)
SP2509

>  <Synonyms> (2,100)
HCI-2509

>  <Target> (2,100)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (2,100)
free base

>  <CAS> (2,100)
1423715-09-6

>  <URL> (2,100)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,101)
2873

>  <Formula> (2,101)
C25H23ClN2O3

>  <MolWeight> (2,101)
434.91472

>  <Cat> (2,101)
S7620

>  <Name> (2,101)
GSK1324726A (I-BET726)

>  <Synonyms> (2,101)
N/A

>  <Target> (2,101)
Epigenetic Reader Domain

>  <Form> (2,101)
free base

>  <CAS> (2,101)
1300031-52-0

>  <URL> (2,101)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,102)
2874

>  <Formula> (2,102)
C40H41F6N3O5S

>  <MolWeight> (2,102)
789.8260592

>  <Cat> (2,102)
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>  <Name> (2,102)
Lomitapide Mesylate

>  <Synonyms> (2,102)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (2,102)
MTP

>  <Form> (2,102)
Mesylate

>  <CAS> (2,102)
202914-84-9

>  <URL> (2,102)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
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 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
2876

>  <Formula> (2,103)
C23H26N4O2

>  <MolWeight> (2,103)
390.47814

>  <Cat> (2,103)
S7611

>  <Name> (2,103)
EI1

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
EZH1/2,Histone Methyltransferase

>  <Form> (2,103)
free base

>  <CAS> (2,103)
1418308-27-6

>  <URL> (2,103)
http://selleckchem.com/products/ei1.html

$$$$
ML141.cdx
csChFnd80/04092413262D

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    7.5653    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,104)
2877

>  <Formula> (2,104)
C22H21N3O3S

>  <MolWeight> (2,104)
407.48544

>  <Cat> (2,104)
S7686

>  <Name> (2,104)
ML141

>  <Synonyms> (2,104)
CID-2950007

>  <Target> (2,104)
Apoptosis related,p38 MAPK,Rho

>  <Form> (2,104)
free base

>  <CAS> (2,104)
71203-35-5

>  <URL> (2,104)
http://selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/04092413262D

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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,105)
2878

>  <Formula> (2,105)
C25H23N3O3

>  <MolWeight> (2,105)
413.46842

>  <Cat> (2,105)
S7591

>  <Name> (2,105)
BRD4770

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,105)
free base

>  <CAS> (2,105)
1374601-40-7

>  <URL> (2,105)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,106)
2879

>  <Formula> (2,106)
C13H20Cl4N2O3

>  <MolWeight> (2,106)
394.1215

>  <Cat> (2,106)
S7612

>  <Name> (2,106)
PX-478 2HCl

>  <Synonyms> (2,106)
N/A

>  <Target> (2,106)
Apoptosis related,HIF

>  <Form> (2,106)
dihydrochloride

>  <CAS> (2,106)
685898-44-6

>  <URL> (2,106)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,107)
2880

>  <Formula> (2,107)
C22H22O8

>  <MolWeight> (2,107)
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>  <Cat> (2,107)
S7668

>  <Name> (2,107)
Picropodophyllin (PPP)

>  <Synonyms> (2,107)
AXL1717

>  <Target> (2,107)
Apoptosis related,IGF-1R

>  <Form> (2,107)
free base

>  <CAS> (2,107)
477-47-4

>  <URL> (2,107)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,108)
2881

>  <Formula> (2,108)
C17H13Cl2NO4

>  <MolWeight> (2,108)
366.19542

>  <Cat> (2,108)
S7679

>  <Name> (2,108)
YK-4-279

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
DNA/RNA Synthesis

>  <Form> (2,108)
free base

>  <CAS> (2,108)
1037184-44-3

>  <URL> (2,108)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,109)
2882

>  <Formula> (2,109)
C21H27N7O

>  <MolWeight> (2,109)
393.48538

>  <Cat> (2,109)
S7588

>  <Name> (2,109)
Reversine

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
Adenosine Receptor,Aurora Kinase

>  <Form> (2,109)
free base

>  <CAS> (2,109)
656820-32-5

>  <URL> (2,109)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,110)
2883

>  <Formula> (2,110)
C22H30N4O6

>  <MolWeight> (2,110)
446.4968

>  <Cat> (2,110)
S7596

>  <Name> (2,110)
CAY10603

>  <Synonyms> (2,110)
BML-281

>  <Target> (2,110)
HDAC

>  <Form> (2,110)
free base

>  <CAS> (2,110)
1045792-66-2

>  <URL> (2,110)
http://selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,111)
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>  <Formula> (2,111)
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CDK

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free base

>  <CAS> (2,111)
377090-84-1

>  <URL> (2,111)
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$$$$
Piperlongumine.cdx
csChFnd80/04092413262D

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Akt,PKA,ROCK,S6 Kinase

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free base

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1056901-62-2

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http://selleckchem.com/products/at13148.html

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HDAC

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free base

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1418033-25-6

>  <URL> (2,114)
http://selleckchem.com/products/lmk-235.html

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>  <Formula> (2,117)
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>  <MolWeight> (2,117)
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PND-1186 (VS-4718)

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SR-2156

>  <Target> (2,117)
Apoptosis related,FAK

>  <Form> (2,117)
free base

>  <CAS> (2,117)
1061353-68-1

>  <URL> (2,117)
http://selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/04092413262D

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>  <Formula> (2,118)
C20H21F3N8O3S

>  <MolWeight> (2,118)
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>  <Cat> (2,118)
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>  <Name> (2,118)
Defactinib (VS-6063)

>  <Synonyms> (2,118)
PF-04554878

>  <Target> (2,118)
FAK

>  <Form> (2,118)
free base

>  <CAS> (2,118)
1073154-85-4

>  <URL> (2,118)
http://selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
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>  <Formula> (2,119)
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TAI-1

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
Microtubule Associated

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free base

>  <CAS> (2,119)
1334921-03-7

>  <URL> (2,119)
http://selleckchem.com/products/tai-1.html

$$$$
MS436.cdx
csChFnd80/04092413262D

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1395084-25-9

>  <URL> (2,120)
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$$$$
GSK2578215A.cdx
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1285515-21-0

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HPOB.cdx
csChFnd80/04092413262D

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HDAC

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free base

>  <CAS> (2,122)
1429651-50-2

>  <URL> (2,122)
http://selleckchem.com/products/hpob.html

$$$$
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>  <Target> (2,123)
Apoptosis related,EGFR,HER2

>  <Form> (2,123)
free base

>  <CAS> (2,123)
1092364-38-9

>  <URL> (2,123)
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>  <CAS> (2,124)
1082949-67-4

>  <URL> (2,124)
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HDAC

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phosphatase

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free base

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1404456-53-6

>  <URL> (2,129)
http://selleckchem.com/products/gsk2830371.html

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OF-1

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Epigenetic Reader Domain

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free base

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919973-83-4

>  <URL> (2,130)
http://selleckchem.com/products/of-1.html

$$$$
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PI3K

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free base

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955977-50-1

>  <URL> (2,131)
http://selleckchem.com/products/pi-3065.html

$$$$
BAF312 (Siponimod).cdx
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>  <Formula> (2,132)
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>  <Cat> (2,132)
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>  <Name> (2,132)
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>  <Synonyms> (2,132)
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>  <Target> (2,132)
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>  <Form> (2,132)
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>  <CAS> (2,132)
1230487-00-9

>  <URL> (2,132)
http://selleckchem.com/products/baf312-siponimod.html

$$$$
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
2906

>  <Formula> (2,133)
C22H30ClN3O3S2

>  <MolWeight> (2,133)
484.0749

>  <Cat> (2,133)
S7465

>  <Name> (2,133)
FTI 277 HCl

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (2,133)
hydrochloride salt

>  <CAS> (2,133)
180977-34-8

>  <URL> (2,133)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
2907

>  <Formula> (2,134)
C21H19ClN4O2

>  <MolWeight> (2,134)
394.85416

>  <Cat> (2,134)
S7171

>  <Name> (2,134)
Setanaxib (GKT137831)

>  <Synonyms> (2,134)
GKT831

>  <Target> (2,134)
Ferroptosis,NADPH-oxidase,ROS

>  <Form> (2,134)
free base

>  <CAS> (2,134)
1218942-37-0

>  <URL> (2,134)
http://selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,135)
2908

>  <Formula> (2,135)
C24H28Cl2N2O4

>  <MolWeight> (2,135)
479.39612

>  <Cat> (2,135)
S7720

>  <Name> (2,135)
SBE 13 HCl

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
PLK

>  <Form> (2,135)
hydrochloride

>  <CAS> (2,135)
1052532-15-6

>  <URL> (2,135)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/04092413262D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,136)
2909

>  <Formula> (2,136)
C9H9BrN2O3

>  <MolWeight> (2,136)
273.08336

>  <Cat> (2,136)
S7722

>  <Name> (2,136)
Bikinin

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
GSK-3

>  <Form> (2,136)
free base

>  <CAS> (2,136)
188011-69-0

>  <URL> (2,136)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (2,137)
2910

>  <Formula> (2,137)
C22H30O2S

>  <MolWeight> (2,137)
358.5374

>  <Cat> (2,137)
S7684

>  <Name> (2,137)
Salirasib

>  <Synonyms> (2,137)
Farnesylthiosalicylic acid, FTS

>  <Target> (2,137)
Autophagy,PPMTase,Ras

>  <Form> (2,137)
free base

>  <CAS> (2,137)
162520-00-5

>  <URL> (2,137)
http://selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/04092413262D

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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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BTK

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244240-24-2

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1515856-92-4

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>  <Formula> (2,146)
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>  <Cat> (2,146)
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>  <Name> (2,146)
RN486

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
BTK

>  <Form> (2,146)
free base

>  <CAS> (2,146)
1242156-23-5

>  <URL> (2,146)
http://selleckchem.com/products/rn486.html

$$$$

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>  <Mol_ID> (2,147)
2920

>  <Formula> (2,147)
C24H29FN6O5

>  <MolWeight> (2,147)
500.5226632

>  <Cat> (2,147)
S7765

>  <Name> (2,147)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (2,147)
CHIR258

>  <Target> (2,147)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (2,147)
Lactate monohydrate

>  <CAS> (2,147)
915769-50-5 (monohydrate)

>  <URL> (2,147)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,148)
2921

>  <Formula> (2,148)
C20H22N4O3S

>  <MolWeight> (2,148)
398.47868

>  <Cat> (2,148)
S7725

>  <Name> (2,148)
BLZ945

>  <Synonyms> (2,148)
Sotuletinib

>  <Target> (2,148)
CSF-1R

>  <Form> (2,148)
free base

>  <CAS> (2,148)
953769-46-5

>  <URL> (2,148)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,149)
2922

>  <Formula> (2,149)
C20H30N2O4

>  <MolWeight> (2,149)
362.4632

>  <Cat> (2,149)
S7396

>  <Name> (2,149)
Calpeptin

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
Apoptosis related,Cysteine Protease

>  <Form> (2,149)
free base

>  <CAS> (2,149)
117591-20-5

>  <URL> (2,149)
http://selleckchem.com/products/calpeptin.html

$$$$
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csChFnd80/04092413262D

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LY2090314

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>  <Target> (2,150)
GSK-3

>  <Form> (2,150)
free base

>  <CAS> (2,150)
603288-22-8

>  <URL> (2,150)
http://selleckchem.com/products/ly2090314.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/04092413262D

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>  <Formula> (2,151)
C20H16N6O

>  <MolWeight> (2,151)
356.38064

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S7665

>  <Name> (2,151)
Zoligratinib (Debio-1347)

>  <Synonyms> (2,151)
CH5183284, FF284

>  <Target> (2,151)
FGFR

>  <Form> (2,151)
free base

>  <CAS> (2,151)
1265229-25-1

>  <URL> (2,151)
http://selleckchem.com/products/ch5183284-debio-1347.html

$$$$
UNC0379.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,152)
2925

>  <Formula> (2,152)
C23H35N5O2

>  <MolWeight> (2,152)
413.5563

>  <Cat> (2,152)
S7570

>  <Name> (2,152)
UNC0379

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Histone Methyltransferase,SETD

>  <Form> (2,152)
free base

>  <CAS> (2,152)
1620401-82-2

>  <URL> (2,152)
http://selleckchem.com/products/unc0379.html

$$$$
CH-223191.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,153)
2926

>  <Formula> (2,153)
C19H19N5O

>  <MolWeight> (2,153)
333.38706

>  <Cat> (2,153)
S7711

>  <Name> (2,153)
CH-223191

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
AhR

>  <Form> (2,153)
free base

>  <CAS> (2,153)
301326-22-7

>  <URL> (2,153)
http://selleckchem.com/products/ch-223191.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,154)
2927

>  <Formula> (2,154)
C14H22Cl2N2

>  <MolWeight> (2,154)
289.24388

>  <Cat> (2,154)
S7574

>  <Name> (2,154)
GSK-LSD1 2HCl

>  <Synonyms> (2,154)
N/A

>  <Target> (2,154)
Histone Demethylase,LSD1

>  <Form> (2,154)
dihydrochloride

>  <CAS> (2,154)
2102933-95-7

>  <URL> (2,154)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
BQU57.cdx
csChFnd80/04092413262D

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free base

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205678-31-5

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http://selleckchem.com/products/sb273005.html

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EZH1/2,Histone Methyltransferase

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1346574-57-9

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M  END
>  <Mol_ID> (2,159)
2932

>  <Formula> (2,159)
C43H59NO17

>  <MolWeight> (2,159)
861.92506

>  <Cat> (2,159)
S7787

>  <Name> (2,159)
Docetaxel Trihydrate

>  <Synonyms> (2,159)
RP56976 (NSC 628503) Trihydrate

>  <Target> (2,159)
Microtubule Associated

>  <Form> (2,159)
Trihydrate

>  <CAS> (2,159)
148408-66-6

>  <URL> (2,159)
http://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04092413262D

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A   34
5/2H2O
M  END
>  <Mol_ID> (2,160)
2933

>  <Formula> (2,160)
C20H19N5Na2O6R

>  <MolWeight> (2,160)
471.3743

>  <Cat> (2,160)
S7785

>  <Name> (2,160)
Pemetrexed Disodium Hydrate

>  <Synonyms> (2,160)
LY-231514 Disodium Hydrate

>  <Target> (2,160)
Apoptosis related,Autophagy,DHFR

>  <Form> (2,160)
Disodium Hydrate

>  <CAS> (2,160)
357166-30-4

>  <URL> (2,160)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,161)
2934

>  <Formula> (2,161)
C20H25N5O3

>  <MolWeight> (2,161)
383.4442

>  <Cat> (2,161)
S7748

>  <Name> (2,161)
EPZ015666 (GSK3235025)

>  <Synonyms> (2,161)
GSK3235025

>  <Target> (2,161)
Histone Methyltransferase,PRMT

>  <Form> (2,161)
free base

>  <CAS> (2,161)
1616391-65-1

>  <URL> (2,161)
http://selleckchem.com/products/epz015666.html

$$$$
ANA-12.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,162)
2935

>  <Formula> (2,162)
C22H21N3O3S

>  <MolWeight> (2,162)
407.48544

>  <Cat> (2,162)
S7745

>  <Name> (2,162)
ANA-12

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
Trk receptor

>  <Form> (2,162)
free base

>  <CAS> (2,162)
219766-25-3

>  <URL> (2,162)
http://selleckchem.com/products/ana-12.html

$$$$
LM-3573.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,163)
2936

>  <Formula> (2,163)
C22H28ClN7O3S

>  <MolWeight> (2,163)
506.02082

>  <Cat> (2,163)
S7782

>  <Name> (2,163)
Dasatinib Monohydrate

>  <Synonyms> (2,163)
BMS-354825 Monohydrate

>  <Target> (2,163)
Bcr-Abl,c-Kit,Src

>  <Form> (2,163)
Monohydrate

>  <CAS> (2,163)
863127-77-9

>  <URL> (2,163)
http://selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,164)
2937

>  <Formula> (2,164)
C22H27FN4O2

>  <MolWeight> (2,164)
398.4737832

>  <Cat> (2,164)
S7781

>  <Name> (2,164)
Sunitinib (SU11248)

>  <Synonyms> (2,164)
SU11248

>  <Target> (2,164)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (2,164)
free base

>  <CAS> (2,164)
557795-19-4

>  <URL> (2,164)
http://selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/04092413262D

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2938

>  <Formula> (2,165)
C34H33N3O5

>  <MolWeight> (2,165)
563.64292

>  <Cat> (2,165)
S7772

>  <Name> (2,165)
Elacridar (GF120918)

>  <Synonyms> (2,165)
GW120918, GG918, GW0918

>  <Target> (2,165)
P-gp

>  <Form> (2,165)
free base

>  <CAS> (2,165)
143664-11-3

>  <URL> (2,165)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/04092413262D

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C22H23N3O4

>  <MolWeight> (2,166)
393.43572

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S7786

>  <Name> (2,166)
Erlotinib (OSI-774)

>  <Synonyms> (2,166)
CP358774, NSC 718781, Tarceva

>  <Target> (2,166)
Autophagy,EGFR

>  <Form> (2,166)
free base

>  <CAS> (2,166)
183321-74-6

>  <URL> (2,166)
http://selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,167)
2940

>  <Formula> (2,167)
C13H20N2O4

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268.3089

>  <Cat> (2,167)
S7537

>  <Name> (2,167)
LB-100

>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
PP2A

>  <Form> (2,167)
free base

>  <CAS> (2,167)
1026680-07-8

>  <URL> (2,167)
http://selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,168)
2941

>  <Formula> (2,168)
C18H13BrN4O

>  <MolWeight> (2,168)
381.22602

>  <Cat> (2,168)
S7557

>  <Name> (2,168)
CL-387785 (EKI-785)

>  <Synonyms> (2,168)
WAY-EKI 785

>  <Target> (2,168)
EGFR

>  <Form> (2,168)
free base

>  <CAS> (2,168)
194423-06-8

>  <URL> (2,168)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,169)
2942

>  <Formula> (2,169)
C24H30ClN7O2

>  <MolWeight> (2,169)
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>  <Cat> (2,169)
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>  <Name> (2,169)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
CDK

>  <Form> (2,169)
Hydrochloride

>  <CAS> (2,169)
827022-32-2

>  <URL> (2,169)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/04092413262D

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1374356-45-2

>  <URL> (2,171)
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1303607-60-4

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307543-71-1

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M  END
>  <Mol_ID> (2,174)
2947

>  <Formula> (2,174)
C29H28ClN7OS

>  <MolWeight> (2,174)
558.09692

>  <Cat> (2,174)
S7271

>  <Name> (2,174)
FRAX597

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
PAK

>  <Form> (2,174)
free base

>  <CAS> (2,174)
1286739-19-2

>  <URL> (2,174)
http://selleckchem.com/products/frax597.html

$$$$
Combretastatin A4.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,175)
2948

>  <Formula> (2,175)
C18H20O5

>  <MolWeight> (2,175)
316.3484

>  <Cat> (2,175)
S7783

>  <Name> (2,175)
Combretastatin A4

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Microtubule Associated

>  <Form> (2,175)
free base

>  <CAS> (2,175)
117048-59-6

>  <URL> (2,175)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,176)
2949

>  <Formula> (2,176)
C26H24N6O2S2

>  <MolWeight> (2,176)
516.63776

>  <Cat> (2,176)
S7792

>  <Name> (2,176)
SRT2104 (GSK2245840)

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Sirtuin

>  <Form> (2,176)
free base

>  <CAS> (2,176)
1093403-33-8

>  <URL> (2,176)
http://selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,177)
2950

>  <Formula> (2,177)
C18H13N3OS2

>  <MolWeight> (2,177)
351.44532

>  <Cat> (2,177)
S7747

>  <Name> (2,177)
Ro-3306

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Apoptosis related,Bcl-2,CDK

>  <Form> (2,177)
free base

>  <CAS> (2,177)
872573-93-8

>  <URL> (2,177)
http://selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/04092413262D

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free base

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950455-15-9

>  <URL> (2,179)
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>  <CAS> (2,180)
850140-73-7

>  <URL> (2,180)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

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>  <URL> (2,181)
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  8 27  1  0  0  0  0
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M  END
>  <Mol_ID> (2,184)
2957

>  <Formula> (2,184)
C19H22N6O3S

>  <MolWeight> (2,184)
414.48138

>  <Cat> (2,184)
S7798

>  <Name> (2,184)
GNE-317

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
PI3K

>  <Form> (2,184)
free base

>  <CAS> (2,184)
1394076-92-6

>  <URL> (2,184)
http://selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/04092413262D

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   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 30 31  2  0  0  0  0
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 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2958

>  <Formula> (2,185)
C26H24F3N7O3S

>  <MolWeight> (2,185)
571.5740696

>  <Cat> (2,185)
S7655

>  <Name> (2,185)
Telaglenastat (CB-839)

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Autophagy,Glutaminase

>  <Form> (2,185)
free base

>  <CAS> (2,185)
1439399-58-2

>  <URL> (2,185)
http://selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 14  8  1  0  0  0  0
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 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2959

>  <Formula> (2,186)
C25H29N3O3

>  <MolWeight> (2,186)
419.51606

>  <Cat> (2,186)
S7627

>  <Name> (2,186)
LDN-214117

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
TGF-beta/Smad

>  <Form> (2,186)
free base

>  <CAS> (2,186)
1627503-67-6

>  <URL> (2,186)
http://selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
2961

>  <Formula> (2,187)
C19H25ClN6O

>  <MolWeight> (2,187)
388.8944

>  <Cat> (2,187)
S7793

>  <Name> (2,187)
Purvalanol A

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
Apoptosis related,Autophagy,CDK

>  <Form> (2,187)
free base

>  <CAS> (2,187)
212844-53-6

>  <URL> (2,187)
http://selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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c-Kit,FLT3,PDGFR,VEGFR

>  <Form> (2,188)
free base

>  <CAS> (2,188)
883986-34-3

>  <URL> (2,188)
http://selleckchem.com/products/azd2932.html

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NU1025.cdx
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S7730

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NU1025

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PARP

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free base

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90417-38-2

>  <URL> (2,189)
http://selleckchem.com/products/nu1025.html

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Marimastat (BB-25.cdx
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2964

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C15H29N3O5

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331.40786

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S7156

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Marimastat (BB-2516)

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TA2516

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MMP

>  <Form> (2,190)
free base

>  <CAS> (2,190)
154039-60-8

>  <URL> (2,190)
http://selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/04092413262D

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2965

>  <Formula> (2,191)
C14H19NO4

>  <MolWeight> (2,191)
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S7409

>  <Name> (2,191)
Anisomycin

>  <Synonyms> (2,191)
Flagecidin, Wuningmeisu C

>  <Target> (2,191)
Apoptosis related,Autophagy,JNK

>  <Form> (2,191)
free base

>  <CAS> (2,191)
22862-76-6

>  <URL> (2,191)
http://selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/04092413262D

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>  <Formula> (2,192)
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>  <Cat> (2,192)
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>  <Name> (2,192)
MHY1485

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
Autophagy,mTOR

>  <Form> (2,192)
free base

>  <CAS> (2,192)
326914-06-1

>  <URL> (2,192)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/04092413262D

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free base

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1435488-37-1

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free base

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330161-87-0

>  <URL> (2,194)
http://selleckchem.com/products/su6656.html

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P2 Receptor

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899431-18-6

>  <URL> (2,195)
http://selleckchem.com/products/a-438079-hcl.html

$$$$
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218924-25-5

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Casein Kinase

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301836-43-1

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934526-89-3

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CDK

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>  <CAS> (2,200)
902135-91-5

>  <URL> (2,200)
http://selleckchem.com/products/at7519-hcl.html

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   12.7552    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016    2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 16 20  1  0  0  0  0
 21  7  1  6  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,201)
2976

>  <Formula> (2,201)
C25H23Cl2N7O4

>  <MolWeight> (2,201)
556.40062

>  <Cat> (2,201)
S7751

>  <Name> (2,201)
VER155008

>  <Synonyms> (2,201)
C07

>  <Target> (2,201)
Autophagy,HSP (HSP90)

>  <Form> (2,201)
free base

>  <CAS> (2,201)
1134156-31-2

>  <URL> (2,201)
http://selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/04092413262D

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   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 13  1  0  0  0  0
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 19 14  1  0  0  0  0
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 15 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (2,202)
2977

>  <Formula> (2,202)
C31H33FN6O3

>  <MolWeight> (2,202)
556.6305232

>  <Cat> (2,202)
S7799

>  <Name> (2,202)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
p38 MAPK,Tie-2

>  <Form> (2,202)
free base

>  <CAS> (2,202)
945614-12-0

>  <URL> (2,202)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/04092413262D

 51 54  0  0  0  0  0  0  0  0999 V2000
    8.3894    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,203)
2978

>  <Formula> (2,203)
C33H33F3N8O7

>  <MolWeight> (2,203)
710.6597296

>  <Cat> (2,203)
S7444

>  <Name> (2,203)
Pyridostatin (RR82) Trifluoroacetate Salt

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
G-quadruplex

>  <Form> (2,203)
trifluoroacetat

>  <CAS> (2,203)
1472611-44-1

>  <URL> (2,203)
http://selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
LY3009120.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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DP-4978

>  <Target> (2,204)
Autophagy,Raf

>  <Form> (2,204)
Free Base

>  <CAS> (2,204)
1454682-72-4

>  <URL> (2,204)
http://selleckchem.com/products/ly3009120.html

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>  <Cat> (2,205)
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>  <Name> (2,205)
GSK J1

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
Histone Demethylase,JMJD

>  <Form> (2,205)
free base

>  <CAS> (2,205)
1373422-53-7

>  <URL> (2,205)
http://selleckchem.com/products/gsk-j1.html

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>  <Formula> (2,206)
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>  <MolWeight> (2,206)
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>  <Cat> (2,206)
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>  <Name> (2,206)
BG45

>  <Synonyms> (2,206)
N/A

>  <Target> (2,206)
HDAC

>  <Form> (2,206)
free base

>  <CAS> (2,206)
926259-99-6

>  <URL> (2,206)
http://selleckchem.com/products/bg45.html

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HTH-01-015.cdx
csChFnd80/04092413262D

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>  <Name> (2,207)
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>  <Synonyms> (2,207)
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>  <Target> (2,207)
AMPK

>  <Form> (2,207)
free base

>  <CAS> (2,207)
1613724-42-7

>  <URL> (2,207)
http://selleckchem.com/products/hth-01-015.html

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csChFnd80/04092413262D

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>  <Name> (2,208)
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>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (2,208)
free base

>  <CAS> (2,208)
1029044-16-3

>  <URL> (2,208)
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csChFnd80/04092413262D

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    8.3395    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
2984

>  <Formula> (2,209)
C21H21F3IN3O2

>  <MolWeight> (2,209)
531.3100196

>  <Cat> (2,209)
S8041

>  <Name> (2,209)
Cobimetinib (GDC-0973)

>  <Synonyms> (2,209)
RG7420,XL518

>  <Target> (2,209)
Apoptosis related,MEK

>  <Form> (2,209)
free base

>  <CAS> (2,209)
934660-93-2

>  <URL> (2,209)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2985

>  <Formula> (2,210)
C21H22Cl2N4O2

>  <MolWeight> (2,210)
433.33098

>  <Cat> (2,210)
S7854

>  <Name> (2,210)
Ulixertinib (BVD-523)

>  <Synonyms> (2,210)
VRT752271

>  <Target> (2,210)
ERK

>  <Form> (2,210)
free base

>  <CAS> (2,210)
869886-67-9

>  <URL> (2,210)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5575    8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,211)
2986

>  <Formula> (2,211)
C21H29N6O5P

>  <MolWeight> (2,211)
476.465921

>  <Cat> (2,211)
S7856

>  <Name> (2,211)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Reverse Transcriptase

>  <Form> (2,211)
free base

>  <CAS> (2,211)
379270-37-8

>  <URL> (2,211)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,212)
2987

>  <Formula> (2,212)
C24H24N6O2S3

>  <MolWeight> (2,212)
524.68136

>  <Cat> (2,212)
S7753

>  <Name> (2,212)
BPTES

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Glutaminase

>  <Form> (2,212)
free base

>  <CAS> (2,212)
314045-39-1

>  <URL> (2,212)
http://selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2988

>  <Formula> (2,213)
C24H25N5O

>  <MolWeight> (2,213)
399.4882

>  <Cat> (2,213)
S7840

>  <Name> (2,213)
Dorsomorphin (Compound C)

>  <Synonyms> (2,213)
BML-275,Compound C

>  <Target> (2,213)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (2,213)
Free Base

>  <CAS> (2,213)
866405-64-3

>  <URL> (2,213)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
2989

>  <Formula> (2,214)
C21H22O4

>  <MolWeight> (2,214)
338.39698

>  <Cat> (2,214)
S7828

>  <Name> (2,214)
Licochalcone A

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Estrogen/progestogen Receptor

>  <Form> (2,214)
free base

>  <CAS> (2,214)
58749-22-7

>  <URL> (2,214)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2990

>  <Formula> (2,215)
C21H30O6

>  <MolWeight> (2,215)
378.4593

>  <Cat> (2,215)
S7445

>  <Name> (2,215)
APX-3330

>  <Synonyms> (2,215)
E3330

>  <Target> (2,215)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (2,215)
free base

>  <CAS> (2,215)
136164-66-4

>  <URL> (2,215)
http://selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
2991

>  <Formula> (2,216)
C25H28ClNO2

>  <MolWeight> (2,216)
409.94832

>  <Cat> (2,216)
S7839

>  <Name> (2,216)
Endoxifen HCl

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
Estrogen/progestogen Receptor

>  <Form> (2,216)
Hydrochloride

>  <CAS> (2,216)
1032008-74-4

>  <URL> (2,216)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/04092413262D

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    5.6757    6.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2992

>  <Formula> (2,217)
C29H41F3N8O9

>  <MolWeight> (2,217)
702.6792496

>  <Cat> (2,217)
S7077

>  <Name> (2,217)
Cilengitide?trifluoroacetate

>  <Synonyms> (2,217)
EMD 121974, NSC 707544

>  <Target> (2,217)
Integrin

>  <Form> (2,217)
Trifluoroacetat

>  <CAS> (2,217)
199807-35-7

>  <URL> (2,217)
http://selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
KC7F2.cdx
csChFnd80/04092413262D

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2993

>  <Formula> (2,218)
C16H16Cl4N2O4S4

>  <MolWeight> (2,218)
570.38124

>  <Cat> (2,218)
S7946

>  <Name> (2,218)
KC7F2

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
HIF

>  <Form> (2,218)
free base

>  <CAS> (2,218)
927822-86-4

>  <URL> (2,218)
http://selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,219)
2994

>  <Formula> (2,219)
C5H4FN3O2

>  <MolWeight> (2,219)
157.1025632

>  <Cat> (2,219)
S7975

>  <Name> (2,219)
Favipiravir (T-705)

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
COVID-19,DNA/RNA Synthesis,Influenza Virus

>  <Form> (2,219)
free base

>  <CAS> (2,219)
259793-96-9

>  <URL> (2,219)
http://selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (2,220)
2995

>  <Formula> (2,220)
C26H28N4O3

>  <MolWeight> (2,220)
444.52552

>  <Cat> (2,220)
S7921

>  <Name> (2,220)
DEL-22379

>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
ERK

>  <Form> (2,220)
free base

>  <CAS> (2,220)
181223-80-3

>  <URL> (2,220)
http://selleckchem.com/products/del-22379.html

$$$$
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csChFnd80/04092413262D

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900305-37-5

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M  END
>  <Mol_ID> (2,229)
3004

>  <Formula> (2,229)
C21H18FN5O5S

>  <MolWeight> (2,229)
471.4615232

>  <Cat> (2,229)
S7170

>  <Name> (2,229)
Avutometinib

>  <Synonyms> (2,229)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (2,229)
MEK,Raf

>  <Form> (2,229)
free base

>  <CAS> (2,229)
946128-88-7

>  <URL> (2,229)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,230)
3005

>  <Formula> (2,230)
C23H25ClN2O

>  <MolWeight> (2,230)
380.9104

>  <Cat> (2,230)
S7174

>  <Name> (2,230)
Opaganib (ABC294640)

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
SPHK

>  <Form> (2,230)
free base

>  <CAS> (2,230)
915385-81-8

>  <URL> (2,230)
http://selleckchem.com/products/abc294640.html

$$$$
Spautin-1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,231)
3006

>  <Formula> (2,231)
C15H11F2N3

>  <MolWeight> (2,231)
271.2647464

>  <Cat> (2,231)
S7888

>  <Name> (2,231)
Spautin-1

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
Apoptosis related,Autophagy,DUB

>  <Form> (2,231)
free base

>  <CAS> (2,231)
1262888-28-7

>  <URL> (2,231)
http://selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,232)
3007

>  <Formula> (2,232)
C26H20ClN3O5

>  <MolWeight> (2,232)
489.9071

>  <Cat> (2,232)
S7898

>  <Name> (2,232)
GSK621

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
AMPK

>  <Form> (2,232)
free base

>  <CAS> (2,232)
1346607-05-3

>  <URL> (2,232)
http://selleckchem.com/products/gsk621.html

$$$$
DASA-58.cdx
csChFnd80/04092413262D

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SGLT

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1018899-04-1

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free base

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FIIN-2.cdx
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1633044-56-0

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M  END
>  <Mol_ID> (2,237)
3013

>  <Formula> (2,237)
C29H33FN2O4

>  <MolWeight> (2,237)
492.5817232

>  <Cat> (2,237)
S8067

>  <Name> (2,237)
Vorapaxar (MK-5348)

>  <Synonyms> (2,237)
SCH 530348

>  <Target> (2,237)
PAR

>  <Form> (2,237)
free base

>  <CAS> (2,237)
618385-01-6

>  <URL> (2,237)
http://selleckchem.com/products/vorapaxar.html

$$$$
SKF38393.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,238)
3014

>  <Formula> (2,238)
C16H18ClNO2

>  <MolWeight> (2,238)
291.77262

>  <Cat> (2,238)
S7993

>  <Name> (2,238)
SKF38393 HCl

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
Dopamine Receptor

>  <Form> (2,238)
Hydrochloride

>  <CAS> (2,238)
62717-42-4

>  <URL> (2,238)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,239)
3015

>  <Formula> (2,239)
C15H24Cl2N2

>  <MolWeight> (2,239)
303.27046

>  <Cat> (2,239)
S7795

>  <Name> (2,239)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (2,239)
RG-6016

>  <Target> (2,239)
Histone Demethylase,LSD1

>  <Form> (2,239)
dihydrochloride

>  <CAS> (2,239)
1431326-61-2

>  <URL> (2,239)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,240)
3016

>  <Formula> (2,240)
C19H22ClN5O

>  <MolWeight> (2,240)
371.86388

>  <Cat> (2,240)
S8117

>  <Name> (2,240)
GMX1778 (CHS828)

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Apoptosis related,NAMPT

>  <Form> (2,240)
free base

>  <CAS> (2,240)
200484-11-3

>  <URL> (2,240)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
VTX-2337.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,241)
3017

>  <Formula> (2,241)
C28H34N4O2

>  <MolWeight> (2,241)
458.59516

>  <Cat> (2,241)
S7161

>  <Name> (2,241)
Motolimod (VTX-2337)

>  <Synonyms> (2,241)
N/A

>  <Target> (2,241)
TLR

>  <Form> (2,241)
free base

>  <CAS> (2,241)
926927-61-9

>  <URL> (2,241)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
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C16H15NO2

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253.2958

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S7943

>  <Name> (2,242)
O4I1

>  <Synonyms> (2,242)
N/A

>  <Target> (2,242)
OCT

>  <Form> (2,242)
free base

>  <CAS> (2,242)
175135-47-4

>  <URL> (2,242)
http://selleckchem.com/products/o4i1.html

$$$$
NCT-501.cdx
csChFnd80/04092413262D

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3019

>  <Formula> (2,243)
C21H32N6O3

>  <MolWeight> (2,243)
416.51718

>  <Cat> (2,243)
S7941

>  <Name> (2,243)
NCT-501

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Dehydrogenase

>  <Form> (2,243)
free base

>  <CAS> (2,243)
1802088-50-1

>  <URL> (2,243)
http://selleckchem.com/products/nct-501.html

$$$$
EPI-001.cdx
csChFnd80/04092413262D

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>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
Androgen Receptor,PPAR

>  <Form> (2,244)
free base

>  <CAS> (2,244)
227947-06-0

>  <URL> (2,244)
http://selleckchem.com/products/epi-001.html

$$$$
SW033291-1.cdx
csChFnd80/04092413262D

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>  <Form> (2,245)
free base

>  <CAS> (2,245)
459147-39-8

>  <URL> (2,245)
http://selleckchem.com/products/sw033291.html

$$$$
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1542705-92-9

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free base

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944842-54-0

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M  END
>  <Mol_ID> (2,250)
3028

>  <Formula> (2,250)
C20H19FN8O2

>  <MolWeight> (2,250)
422.4156632

>  <Cat> (2,250)
S8135

>  <Name> (2,250)
Riociguat (BAY 63-2521)

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Guanylate Cyclase

>  <Form> (2,250)
free base

>  <CAS> (2,250)
625115-55-1

>  <URL> (2,250)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
AZD3759.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,251)
3029

>  <Formula> (2,251)
C22H23ClFN5O3

>  <MolWeight> (2,251)
459.9011232

>  <Cat> (2,251)
S7971

>  <Name> (2,251)
Zorifertinib (AZD3759)

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
EGFR

>  <Form> (2,251)
free base

>  <CAS> (2,251)
1626387-80-1

>  <URL> (2,251)
http://selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,252)
3030

>  <Formula> (2,252)
C17H22N4O2

>  <MolWeight> (2,252)
314.38218

>  <Cat> (2,252)
S8133

>  <Name> (2,252)
Resiquimod (R-848)

>  <Synonyms> (2,252)
S28463

>  <Target> (2,252)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (2,252)
free base

>  <CAS> (2,252)
144875-48-9

>  <URL> (2,252)
http://selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,253)
3031

>  <Formula> (2,253)
C13H14N6O

>  <MolWeight> (2,253)
270.28986

>  <Cat> (2,253)
S7646

>  <Name> (2,253)
Voxtalisib (XL765)

>  <Synonyms> (2,253)
SAR245409

>  <Target> (2,253)
mTOR,PI3K

>  <Form> (2,253)
free base

>  <CAS> (2,253)
934493-76-2

>  <URL> (2,253)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,254)
3032

>  <Formula> (2,254)
C17H11ClN4O

>  <MolWeight> (2,254)
322.74844

>  <Cat> (2,254)
S7691

>  <Name> (2,254)
PS-1145

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
I¦ÊB/IKK

>  <Form> (2,254)
free base

>  <CAS> (2,254)
431898-65-6

>  <URL> (2,254)
http://selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/04092413262D

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1419949-20-4

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LJI308

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S6 Kinase

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1627709-94-7

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HIF

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free base

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223387-75-5

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http://selleckchem.com/products/fg-2216.html

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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,259)
3038

>  <Formula> (2,259)
C15H23ClFN3O4S

>  <MolWeight> (2,259)
395.8772232

>  <Cat> (2,259)
S7995

>  <Name> (2,259)
Ripasudil (K-115) hydrochloride dihydrate

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
ROCK

>  <Form> (2,259)
Hydrochloride dihydrate

>  <CAS> (2,259)
887375-67-9

>  <URL> (2,259)
http://selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,260)
3039

>  <Formula> (2,260)
C7H12N2S2

>  <MolWeight> (2,260)
188.31358

>  <Cat> (2,260)
S7947

>  <Name> (2,260)
PX-12

>  <Synonyms> (2,260)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (2,260)
COVID-19,Thioredoxin

>  <Form> (2,260)
free base

>  <CAS> (2,260)
141400-58-0

>  <URL> (2,260)
http://selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,261)
3040

>  <Formula> (2,261)
C24H26F3N7O2

>  <MolWeight> (2,261)
501.5041496

>  <Cat> (2,261)
S8100

>  <Name> (2,261)
K03861

>  <Synonyms> (2,261)
AUZ 454£¬AUZ454

>  <Target> (2,261)
CDK

>  <Form> (2,261)
free base

>  <CAS> (2,261)
853299-07-7

>  <URL> (2,261)
http://selleckchem.com/products/k03861.html

$$$$
Ozanimod.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,262)
3041

>  <Formula> (2,262)
C23H24N4O3

>  <MolWeight> (2,262)
404.46166

>  <Cat> (2,262)
S7952

>  <Name> (2,262)
Ozanimod (RPC1063)

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
S1P Receptor

>  <Form> (2,262)
free base

>  <CAS> (2,262)
1306760-87-1

>  <URL> (2,262)
http://selleckchem.com/products/ozanimod-rpc1063.html

$$$$
SGC707.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,263)
3042

>  <Formula> (2,263)
C16H18N4O2

>  <MolWeight> (2,263)
298.33972

>  <Cat> (2,263)
S7832

>  <Name> (2,263)
SGC707

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
Histone Methyltransferase,PRMT

>  <Form> (2,263)
free base

>  <CAS> (2,263)
1687736-54-4

>  <URL> (2,263)
http://selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,264)
3043

>  <Formula> (2,264)
C28H24F3N7O2

>  <MolWeight> (2,264)
547.5310696

>  <Cat> (2,264)
S8140

>  <Name> (2,264)
GNF-7

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Bcr-Abl

>  <Form> (2,264)
free base

>  <CAS> (2,264)
839706-07-9

>  <URL> (2,264)
http://selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,265)
3044

>  <Formula> (2,265)
C12H15N3O4

>  <MolWeight> (2,265)
265.2652

>  <Cat> (2,265)
S8106

>  <Name> (2,265)
NSC59984

>  <Synonyms> (2,265)
N/A

>  <Target> (2,265)
p53

>  <Form> (2,265)
free base

>  <CAS> (2,265)
803647-40-7

>  <URL> (2,265)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,266)
3045

>  <Formula> (2,266)
C32H46O8

>  <MolWeight> (2,266)
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>  <Cat> (2,266)
S8165

>  <Name> (2,266)
Cucurbitacin B

>  <Synonyms> (2,266)
N/A

>  <Target> (2,266)
Microtubule Associated

>  <Form> (2,266)
free base

>  <CAS> (2,266)
6199-67-3

>  <URL> (2,266)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,267)
3046

>  <Formula> (2,267)
C21H28FN3O7

>  <MolWeight> (2,267)
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>  <Cat> (2,267)
S8102

>  <Name> (2,267)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (2,267)
N/A

>  <Target> (2,267)
Caspase

>  <Form> (2,267)
free base

>  <CAS> (2,267)
161401-82-7

>  <URL> (2,267)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/04092413262D

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>  <Synonyms> (2,268)
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>  <Target> (2,268)
CFTR

>  <Form> (2,268)
free base

>  <CAS> (2,268)
328541-79-3

>  <URL> (2,268)
http://selleckchem.com/products/glyh-101.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04092413262D

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>  <Formula> (2,269)
C13H14N8O2

>  <MolWeight> (2,269)
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>  <Cat> (2,269)
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>  <Name> (2,269)
Molidustat (BAY 85-3934)

>  <Synonyms> (2,269)
N/A

>  <Target> (2,269)
HIF

>  <Form> (2,269)
free base

>  <CAS> (2,269)
1154028-82-6

>  <URL> (2,269)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/04092413262D

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Belumosudil (KD025)

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SLx-2119

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ROCK

>  <Form> (2,270)
free base

>  <CAS> (2,270)
911417-87-3

>  <URL> (2,270)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
LM-3872.cdx
csChFnd80/04092413262D

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>  <Cat> (2,271)
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>  <Name> (2,271)
Ro 61-8048

>  <Synonyms> (2,271)
N/A

>  <Target> (2,271)
Hydroxylase

>  <Form> (2,271)
free base

>  <CAS> (2,271)
199666-03-0

>  <URL> (2,271)
http://selleckchem.com/products/ro-61-8048.html

$$$$
Mirin.cdx
csChFnd80/04092413262D

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>  <Formula> (2,272)
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ATM/ATR

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>  <CAS> (2,272)
1198097-97-0

>  <URL> (2,272)
http://selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,273)
3052

>  <Formula> (2,273)
C23H30Cl2N2O2

>  <MolWeight> (2,273)
437.4025

>  <Cat> (2,273)
S7796

>  <Name> (2,273)
GSK2879552 2HCl

>  <Synonyms> (2,273)
N/A

>  <Target> (2,273)
Histone Demethylase,LSD1

>  <Form> (2,273)
dihydrochloride

>  <CAS> (2,273)
1902123-72-1

>  <URL> (2,273)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
SCH58261.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,274)
3053

>  <Formula> (2,274)
C18H15N7O

>  <MolWeight> (2,274)
345.358

>  <Cat> (2,274)
S8104

>  <Name> (2,274)
SCH58261

>  <Synonyms> (2,274)
N/A

>  <Target> (2,274)
Adenosine Receptor

>  <Form> (2,274)
free base

>  <CAS> (2,274)
160098-96-4

>  <URL> (2,274)
http://selleckchem.com/products/sch58261.html

$$$$
Q-VD-OPh.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,275)
3054

>  <Formula> (2,275)
C26H25F2N3O6

>  <MolWeight> (2,275)
513.4900064

>  <Cat> (2,275)
S7311

>  <Name> (2,275)
Q-VD-Oph

>  <Synonyms> (2,275)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (2,275)
Caspase,HIV

>  <Form> (2,275)
free base

>  <CAS> (2,275)
1135695-98-5

>  <URL> (2,275)
http://selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,276)
3055

>  <Formula> (2,276)
C19H14O4

>  <MolWeight> (2,276)
306.31206

>  <Cat> (2,276)
S7951

>  <Name> (2,276)
Ochromycinone (STA-21)

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
STAT

>  <Form> (2,276)
free base

>  <CAS> (2,276)
111540-00-2

>  <URL> (2,276)
http://selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04092413262D

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Daprodustat (GSK1278863)

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
HIF

>  <Form> (2,277)
free base

>  <CAS> (2,277)
960539-70-2

>  <URL> (2,277)
http://selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/04092413262D

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>  <Formula> (2,278)
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S8112

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MS023

>  <Synonyms> (2,278)
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>  <Target> (2,278)
Histone Methyltransferase,PRMT

>  <Form> (2,278)
free base

>  <CAS> (2,278)
1831110-54-3

>  <URL> (2,278)
http://selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,279)
3059

>  <Formula> (2,279)
C21H27N5O3

>  <MolWeight> (2,279)
397.47078

>  <Cat> (2,279)
S7886

>  <Name> (2,279)
Onatasertib (CC 223)

>  <Synonyms> (2,279)
ATG-008

>  <Target> (2,279)
mTOR

>  <Form> (2,279)
free base

>  <CAS> (2,279)
1228013-30-6

>  <URL> (2,279)
http://selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,280)
3060

>  <Formula> (2,280)
C30H28N6O6S4

>  <MolWeight> (2,280)
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>  <Cat> (2,280)
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>  <Name> (2,280)
Chaetocin

>  <Synonyms> (2,280)
N/A

>  <Target> (2,280)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (2,280)
free base

>  <CAS> (2,280)
28097-03-2

>  <URL> (2,280)
http://selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/04092413262D

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Pimavanserin tartrate

>  <Synonyms> (2,281)
ACP-103

>  <Target> (2,281)
5-HT Receptor

>  <Form> (2,281)
tartrate

>  <CAS> (2,281)
706782-28-7

>  <URL> (2,281)
http://selleckchem.com/products/pimavanserin.html

$$$$
AZD3965.cdx
csChFnd80/04092413262D

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>  <Formula> (2,282)
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>  <Name> (2,282)
AZD3965

>  <Synonyms> (2,282)
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>  <Target> (2,282)
MCT

>  <Form> (2,282)
free base

>  <CAS> (2,282)
1448671-31-5

>  <URL> (2,282)
http://selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/04092413262D

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S7911

>  <Name> (2,283)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (2,283)
PD1-PDL1-IN1

>  <Target> (2,283)
PD-1/PD-L1

>  <Form> (2,283)
free base

>  <CAS> (2,283)
1675201-83-8

>  <URL> (2,283)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,284)
3065

>  <Formula> (2,284)
C22H21F2N3O

>  <MolWeight> (2,284)
381.4184464

>  <Cat> (2,284)
S7870

>  <Name> (2,284)
LJH685

>  <Synonyms> (2,284)
N/A

>  <Target> (2,284)
S6 Kinase

>  <Form> (2,284)
free base

>  <CAS> (2,284)
1627710-50-2

>  <URL> (2,284)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,285)
3066

>  <Formula> (2,285)
C18H16Cl2F2N4O2

>  <MolWeight> (2,285)
429.2480464

>  <Cat> (2,285)
S7492

>  <Name> (2,285)
Uprosertib (GSK2141795)

>  <Synonyms> (2,285)
GSK795

>  <Target> (2,285)
Akt

>  <Form> (2,285)
free base

>  <CAS> (2,285)
1047634-65-0

>  <URL> (2,285)
http://selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,286)
3067

>  <Formula> (2,286)
C19H19ClN4O3

>  <MolWeight> (2,286)
386.83216

>  <Cat> (2,286)
S8178

>  <Name> (2,286)
Wnt agonist 1

>  <Synonyms> (2,286)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (2,286)
Wnt/beta-catenin

>  <Form> (2,286)
hydrochloride

>  <CAS> (2,286)
2095432-75-8

>  <URL> (2,286)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
MCC950.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,287)
3068

>  <Formula> (2,287)
C20H23N2NaO5S

>  <MolWeight> (2,287)
426.46179

>  <Cat> (2,287)
S7809

>  <Name> (2,287)
MCC950 Sodium (CP-456773 Sodium)

>  <Synonyms> (2,287)
CRID3 sodium salt

>  <Target> (2,287)
NLRP3

>  <Form> (2,287)
Sodium

>  <CAS> (2,287)
256373-96-3

>  <URL> (2,287)
http://selleckchem.com/products/mcc950-sodium-salt.html

$$$$
ON123300.cdx
csChFnd80/04092413262D

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71145-03-4

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AZ-6102

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PPAR

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free base

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1645286-75-4

>  <URL> (2,292)
http://selleckchem.com/products/az6102.html

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Tyrphostin 46,Tyrphostin A46,Tyrphostin B40

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EGFR

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Free Base

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122520-85-8

>  <URL> (2,293)
http://www.selleck.cn/products/ag99.html

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Kenpaullone.cdx
csChFnd80/04092413262D

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CDK

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free base

>  <CAS> (2,294)
142273-20-9

>  <URL> (2,294)
http://selleckchem.com/products/kenpaullone.html

$$$$
NSC348884.cdx
csChFnd80/04092413262D

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Apoptosis related,p53

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free base

>  <CAS> (2,295)
81624-55-7

>  <URL> (2,295)
http://selleckchem.com/products/nsc348884.html

$$$$
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csChFnd80/04092413262D

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JAK

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maleate

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1640292-55-2

>  <URL> (2,296)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
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WZB117

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N/A

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GLUT

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free base

>  <CAS> (2,297)
1223397-11-2

>  <URL> (2,297)
http://selleckchem.com/products/wzb117.html

$$$$
MLN2480.cdx
csChFnd80/04092413262D

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>  <Formula> (2,298)
C17H12Cl2F3N7O2S

>  <MolWeight> (2,298)
506.2890896

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S7121

>  <Name> (2,298)
Tovorafenib (MLN2480)

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BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (2,298)
Raf

>  <Form> (2,298)
free base

>  <CAS> (2,298)
1096708-71-2

>  <URL> (2,298)
http://selleckchem.com/products/mln2480.html

$$$$
PF-CBP1.cdx
csChFnd80/04092413262D

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C29H37ClN4O3

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>  <Name> (2,299)
PF-CBP1 HCl

>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
Epigenetic Reader Domain

>  <Form> (2,299)
Hydrochloride

>  <CAS> (2,299)
2070014-93-4

>  <URL> (2,299)
http://selleckchem.com/products/pf-cbp1.html

$$$$
Acalabrutinib.cdx
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,300)
3081

>  <Formula> (2,300)
C26H23N7O2

>  <MolWeight> (2,300)
465.50652

>  <Cat> (2,300)
S8116

>  <Name> (2,300)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
BTK

>  <Form> (2,300)
free base

>  <CAS> (2,300)
1420477-60-6

>  <URL> (2,300)
http://selleckchem.com/products/acalabrutinib.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,301)
3083

>  <Formula> (2,301)
C22H28N4O2

>  <MolWeight> (2,301)
380.48332

>  <Cat> (2,301)
S8111

>  <Name> (2,301)
GSK591

>  <Synonyms> (2,301)
EPZ015866, GSK3203591

>  <Target> (2,301)
Histone Methyltransferase,PRMT

>  <Form> (2,301)
free base

>  <CAS> (2,301)
1616391-87-7

>  <URL> (2,301)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.6354    6.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6813    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    4.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    6.8007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    4.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    3.5663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    1.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (2,302)
3084

>  <Formula> (2,302)
C28H22ClF3N6O3

>  <MolWeight> (2,302)
582.9608896

>  <Cat> (2,302)
S8206

>  <Name> (2,302)
Ivosidenib (AG-120)

>  <Target> (2,302)
Dehydrogenase

>  <Form> (2,302)
free base

>  <CAS> (2,302)
1448347-49-6

>  <URL> (2,302)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/04092413262D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,303)
3085

>  <Formula> (2,303)
C21H20F7N3O4S

>  <MolWeight> (2,303)
543.4550224

>  <Cat> (2,303)
S8219

>  <Name> (2,303)
Bitopertin

>  <Synonyms> (2,303)
RG1678, RO-4917838

>  <Target> (2,303)
Amino acid transporter,GlyT

>  <Form> (2,303)
free base

>  <CAS> (2,303)
845614-11-1

>  <URL> (2,303)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 10 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,304)
3086

>  <Formula> (2,304)
C16H17BrClN3O3

>  <MolWeight> (2,304)
414.68148

>  <Cat> (2,304)
S8144

>  <Name> (2,304)
Halofuginone

>  <Synonyms> (2,304)
RU-19110

>  <Target> (2,304)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (2,304)
free base

>  <CAS> (2,304)
55837-20-2

>  <URL> (2,304)
http://selleckchem.com/products/halofuginone.html

$$$$
AS1842856.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 18 19  2  0  0  0  0
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 13 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,305)
3087

>  <Formula> (2,305)
C18H22FN3O3

>  <MolWeight> (2,305)
347.3839832

>  <Cat> (2,305)
S8222

>  <Name> (2,305)
AS1842856

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
Autophagy,FOX

>  <Form> (2,305)
free base

>  <CAS> (2,305)
836620-48-5

>  <URL> (2,305)
http://selleckchem.com/products/as1842856.html

$$$$
HLCL-61.cdx
csChFnd80/04092413262D

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    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,306)
3088

>  <Formula> (2,306)
C23H25ClN2O

>  <MolWeight> (2,306)
380.9104

>  <Cat> (2,306)
S8209

>  <Name> (2,306)
HLCL-61 HCL

>  <Synonyms> (2,306)
HLCL61

>  <Target> (2,306)
Histone Methyltransferase,PRMT

>  <Form> (2,306)
hydrochloride

>  <CAS> (2,306)
1158279-20-9

>  <URL> (2,306)
http://selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,307)
3089

>  <Formula> (2,307)
C22H22F3N3O3S2

>  <MolWeight> (2,307)
497.5535896

>  <Cat> (2,307)
S7835

>  <Name> (2,307)
I-BRD9

>  <Synonyms> (2,307)
GSK602

>  <Target> (2,307)
Epigenetic Reader Domain

>  <Form> (2,307)
free base

>  <CAS> (2,307)
1714146-59-4

>  <URL> (2,307)
http://selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,308)
3090

>  <Formula> (2,308)
C17H17N7

>  <MolWeight> (2,308)
319.36378

>  <Cat> (2,308)
S7683

>  <Name> (2,308)
PIK-III

>  <Synonyms> (2,308)
VPS34-IN2

>  <Target> (2,308)
Autophagy,LC3,PI3K

>  <Form> (2,308)
free base

>  <CAS> (2,308)
1383716-40-2

>  <URL> (2,308)
http://selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,309)
3091

>  <Formula> (2,309)
C11H10BrN3

>  <MolWeight> (2,309)
264.1212

>  <Cat> (2,309)
S8240

>  <Name> (2,309)
SMER28

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
Autophagy

>  <Form> (2,309)
free base

>  <CAS> (2,309)
307538-42-7

>  <URL> (2,309)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,310)
3092

>  <Formula> (2,310)
C23H21ClN2O5

>  <MolWeight> (2,310)
440.87624

>  <Cat> (2,310)
S8155

>  <Name> (2,310)
RSL3

>  <Synonyms> (2,310)
(1S,3R)-RSL3

>  <Target> (2,310)
Ferroptosis,Peroxidases

>  <Form> (2,310)
free base

>  <CAS> (2,310)
1219810-16-8

>  <URL> (2,310)
http://selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,311)
3094

>  <Formula> (2,311)
C17H21ClN2O4S

>  <MolWeight> (2,311)
384.87764

>  <Cat> (2,311)
S8196

>  <Name> (2,311)
ML264

>  <Synonyms> (2,311)
CID-51003603

>  <Target> (2,311)
KLF

>  <Form> (2,311)
free base

>  <CAS> (2,311)
1550008-55-3

>  <URL> (2,311)
http://selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,312)
3095

>  <Formula> (2,312)
C26H27Cl2N5O2

>  <MolWeight> (2,312)
512.43088

>  <Cat> (2,312)
S8148

>  <Name> (2,312)
PD0166285

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
Apoptosis related,Chk,Wee1

>  <Form> (2,312)
free base

>  <CAS> (2,312)
185039-89-8

>  <URL> (2,312)
http://selleckchem.com/products/pd0166285.html

$$$$
CB1954.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,313)
3096

>  <Formula> (2,313)
C9H8N4O5

>  <MolWeight> (2,313)
252.18362

>  <Cat> (2,313)
S7829

>  <Name> (2,313)
CB1954

>  <Synonyms> (2,313)
Tretazicar, NSC 115829

>  <Target> (2,313)
DNA alkylator

>  <Form> (2,313)
free base

>  <CAS> (2,313)
21919-05-1

>  <URL> (2,313)
http://selleckchem.com/products/cb1954.html

$$$$
BMS-582949.cdx
csChFnd80/04092413262D

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M  END
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S8124

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BMS-582949

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PS540446

>  <Target> (2,314)
p38 MAPK

>  <Form> (2,314)
free base

>  <CAS> (2,314)
623152-17-0

>  <URL> (2,314)
http://selleckchem.com/products/bms-582949.html

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,315)
3098

>  <Formula> (2,315)
C23H25ClN2O4S

>  <MolWeight> (2,315)
460.9736

>  <Cat> (2,315)
S8241

>  <Name> (2,315)
Ponesimod

>  <Synonyms> (2,315)
ACT-128800

>  <Target> (2,315)
S1P Receptor

>  <Form> (2,315)
free base

>  <CAS> (2,315)
854107-55-4

>  <URL> (2,315)
http://selleckchem.com/products/ponesimod-act-128800.html

$$$$
SGI-7079.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,316)
3099

>  <Formula> (2,316)
C26H26FN7

>  <MolWeight> (2,316)
455.5299432

>  <Cat> (2,316)
S7847

>  <Name> (2,316)
SGI-7079

>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Axl

>  <Form> (2,316)
free base

>  <CAS> (2,316)
1239875-86-5

>  <URL> (2,316)
http://selleckchem.com/products/sgi-7079.html

$$$$
ETC-1002.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,317)
3100

>  <Formula> (2,317)
C19H36O5

>  <MolWeight> (2,317)
344.48614

>  <Cat> (2,317)
S7953

>  <Name> (2,317)
ETC-1002

>  <Synonyms> (2,317)
Bempedoic acid, ESP-55016

>  <Target> (2,317)
AMPK,ATP-citrate lyase,LDL

>  <Form> (2,317)
free base

>  <CAS> (2,317)
738606-46-7

>  <URL> (2,317)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/04092413262D

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Pluripotin (SC1)

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ERK,S6 Kinase

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free base

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839707-37-8

>  <URL> (2,318)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
AG-221 (Enasidenib).cdx
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>  <Synonyms> (2,319)
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Dehydrogenase

>  <Form> (2,319)
free base

>  <CAS> (2,319)
1446502-11-9

>  <URL> (2,319)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
SB366791.cdx
csChFnd80/04092413262D

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N/A

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TRP Channel

>  <Form> (2,320)
free base

>  <CAS> (2,320)
472981-92-3

>  <URL> (2,320)
http://selleckchem.com/products/sb366791.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/04092413262D

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>  <MolWeight> (2,321)
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>  <Cat> (2,321)
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>  <Name> (2,321)
4-Hydroxytamoxifen (Afimoxifene)

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>  <Target> (2,321)
CRISPR/Cas9,Estrogen/progestogen Receptor

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>  <CAS> (2,321)
68392-35-8

>  <URL> (2,321)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

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>  <Synonyms> (2,322)
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>  <Target> (2,322)
CDK

>  <Form> (2,322)
Free Base

>  <CAS> (2,322)
2163056-91-3

>  <URL> (2,322)
http://www.selleck.cn/products/bi-1347.html

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KDM4D-IN-1

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Histone Demethylase

>  <Form> (2,323)
Free Base

>  <CAS> (2,323)
2098902-68-0

>  <URL> (2,323)
http://www.selleck.cn/products/kdm4d-in1.html

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PLX7904

>  <Synonyms> (2,324)
PB04

>  <Target> (2,324)
Raf

>  <Form> (2,324)
free base

>  <CAS> (2,324)
1393465-84-3

>  <URL> (2,324)
http://selleckchem.com/products/plx7904.html

$$$$
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>  <Name> (2,325)
C-DIM12

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
Dopamine Receptor,Immunology & Inflammation related

>  <Form> (2,325)
free base

>  <CAS> (2,325)
178946-89-9

>  <URL> (2,325)
http://selleckchem.com/products/c-dim12.html

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>  <Synonyms> (2,326)
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>  <Target> (2,326)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (2,326)
free base

>  <CAS> (2,326)
14892-97-8

>  <URL> (2,326)
http://selleckchem.com/products/scr7.html

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A   35
xHCl
M  END
>  <Mol_ID> (2,327)
3111

>  <Formula> (2,327)
C26H36N6O2R

>  <MolWeight> (2,327)
464.60304

>  <Cat> (2,327)
S7948

>  <Name> (2,327)
MRT67307 HCl

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (2,327)
hydrochloride

>  <CAS> (2,327)
1781882-89-0

>  <URL> (2,327)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/04092413262D

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A   33
XHCl
M  END
>  <Mol_ID> (2,328)
3112

>  <Formula> (2,328)
C25H34N6OR

>  <MolWeight> (2,328)
434.57706

>  <Cat> (2,328)
S7949

>  <Name> (2,328)
MRT68921 HCl

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
Autophagy,ULK

>  <Form> (2,328)
hydrochloride

>  <CAS> (2,328)
2070014-87-6

>  <URL> (2,328)
http://selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,329)
3113

>  <Formula> (2,329)
C23H14ClFN2O2

>  <MolWeight> (2,329)
404.8208632

>  <Cat> (2,329)
S8181

>  <Name> (2,329)
SBI-0640756

>  <Synonyms> (2,329)
N/A

>  <Target> (2,329)
eIF

>  <Form> (2,329)
free base

>  <CAS> (2,329)
1821280-29-8

>  <URL> (2,329)
http://selleckchem.com/products/sbi-0640756.html

$$$$
BI-78D3.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,330)
3115

>  <Formula> (2,330)
C13H9N5O5S2

>  <MolWeight> (2,330)
379.37106

>  <Cat> (2,330)
S8201

>  <Name> (2,330)
BI-78D3

>  <Synonyms> (2,330)
N/A

>  <Target> (2,330)
JNK

>  <Form> (2,330)
free base

>  <CAS> (2,330)
883065-90-5

>  <URL> (2,330)
http://selleckchem.com/products/bi-78d3.html

$$$$
FCCP.cdx
csChFnd80/04092413262D

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C10H5F3N4O

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S8276

>  <Name> (2,331)
FCCP

>  <Synonyms> (2,331)
Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

>  <Target> (2,331)
ATPase,OXPHOS

>  <Form> (2,331)
free base

>  <CAS> (2,331)
370-86-5

>  <URL> (2,331)
http://selleckchem.com/products/fccp.html

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Sivelestat (ONO-5046).cdx
csChFnd80/04092413262D

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>  <Formula> (2,332)
C20H22N2O7S

>  <MolWeight> (2,332)
434.46288

>  <Cat> (2,332)
S8136

>  <Name> (2,332)
Sivelestat (ONO-5046)

>  <Synonyms> (2,332)
ONO5046, LY544349, EI546

>  <Target> (2,332)
Serine Protease

>  <Form> (2,332)
Free Base

>  <CAS> (2,332)
127373-66-4

>  <URL> (2,332)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
PF-8380.cdx
csChFnd80/04092413262D

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>  <Formula> (2,333)
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>  <Name> (2,333)
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>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
PDE

>  <Form> (2,333)
free base

>  <CAS> (2,333)
1144035-53-9

>  <URL> (2,333)
http://selleckchem.com/products/pf-8380.html

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IC261.cdx
csChFnd80/04092413262D

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>  <Formula> (2,334)
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>  <Target> (2,334)
Casein Kinase

>  <Form> (2,334)
free base

>  <CAS> (2,334)
186611-52-9

>  <URL> (2,334)
http://selleckchem.com/products/ic261.html

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>  <Cat> (2,335)
S8179

>  <Name> (2,335)
BI-7273

>  <Synonyms> (2,335)
N/A

>  <Target> (2,335)
Epigenetic Reader Domain

>  <Form> (2,335)
free base

>  <CAS> (2,335)
1883429-21-7

>  <URL> (2,335)
http://selleckchem.com/products/bi-7273.html

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MI-136.cdx
csChFnd80/04092413262D

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3123

>  <Formula> (2,336)
C23H21F3N6S

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470.5132496

>  <Cat> (2,336)
S7815

>  <Name> (2,336)
MI-136

>  <Synonyms> (2,336)
N/A

>  <Target> (2,336)
Histone Methyltransferase,MLL

>  <Form> (2,336)
free base

>  <CAS> (2,336)
1628316-74-4

>  <URL> (2,336)
http://selleckchem.com/products/mi-136.html

$$$$
GSK481.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,337)
3124

>  <Formula> (2,337)
C21H19N3O4

>  <MolWeight> (2,337)
377.39326

>  <Cat> (2,337)
S8169

>  <Name> (2,337)
GSK481

>  <Synonyms> (2,337)
N/A

>  <Target> (2,337)
RIP kinase

>  <Form> (2,337)
free base

>  <CAS> (2,337)
1622849-58-4

>  <URL> (2,337)
http://selleckchem.com/products/gsk481.html

$$$$
A-366.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,338)
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>  <Formula> (2,338)
C19H27N3O2

>  <MolWeight> (2,338)
329.43658

>  <Cat> (2,338)
S7572

>  <Name> (2,338)
A-366

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,338)
free base

>  <CAS> (2,338)
1527503-11-2

>  <URL> (2,338)
http://selleckchem.com/products/a-366.html

$$$$
GSK2292767.cdx
csChFnd80/04092413262D

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GSK2292767

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PI3K

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free base

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1254036-66-2

>  <URL> (2,339)
http://selleckchem.com/products/gsk2292767.html

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1173699-31-4

>  <URL> (2,340)
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Adenosine Receptor

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free base

>  <CAS> (2,341)
139180-30-6

>  <URL> (2,341)
http://selleckchem.com/products/zm241385.html

$$$$
SKF96365.cdx
csChFnd80/04092413262D

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TRP Channel

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130495-35-1

>  <URL> (2,342)
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free base

>  <CAS> (2,344)
175026-96-7

>  <URL> (2,344)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,345)
3140

>  <Formula> (2,345)
C11H14N4O4

>  <MolWeight> (2,345)
266.25326

>  <Cat> (2,345)
S8095

>  <Name> (2,345)
Tubercidin

>  <Synonyms> (2,345)
7-deaza-adenosine

>  <Target> (2,345)
DNA/RNA Synthesis,Fungal

>  <Form> (2,345)
free base

>  <CAS> (2,345)
69-33-0

>  <URL> (2,345)
http://selleckchem.com/products/tubercidin.html

$$$$
L755507.cdx
csChFnd80/04092413262D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,346)
3141

>  <Formula> (2,346)
C30H40N4O6S

>  <MolWeight> (2,346)
584.7268

>  <Cat> (2,346)
S7974

>  <Name> (2,346)
L755507

>  <Synonyms> (2,346)
N/A

>  <Target> (2,346)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (2,346)
free base

>  <CAS> (2,346)
159182-43-1

>  <URL> (2,346)
http://selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/04092413262D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,347)
3142

>  <Formula> (2,347)
C6H15ClF2N2O3

>  <MolWeight> (2,347)
236.6447064

>  <Cat> (2,347)
S4582

>  <Name> (2,347)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (2,347)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (2,347)
Decarboxylase

>  <Form> (2,347)
hydrochloride hydrate

>  <CAS> (2,347)
96020-91-6

>  <URL> (2,347)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,348)
3143

>  <Formula> (2,348)
C19H19N7O6

>  <MolWeight> (2,348)
441.39746

>  <Cat> (2,348)
S4605

>  <Name> (2,348)
Folic acid

>  <Synonyms> (2,348)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,348)
Vitamin

>  <Form> (2,348)
free base

>  <CAS> (2,348)
59-30-3

>  <URL> (2,348)
http://selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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Kobe0065

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Ras

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free base

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436133-68-5

>  <URL> (2,349)
http://selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/04092413262D

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MK-886

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L-663,536

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FLAP

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free base

>  <CAS> (2,350)
118414-82-7

>  <URL> (2,350)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/04092413262D

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3146

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C26H26N6O2S

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>  <Cat> (2,351)
S8294

>  <Name> (2,351)
Olmutinib (BI 1482694)

>  <Synonyms> (2,351)
HM61713

>  <Target> (2,351)
BTK,EGFR

>  <Form> (2,351)
free base

>  <CAS> (2,351)
1353550-13-6

>  <URL> (2,351)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/04092413262D

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4-methylpyrazole, Antizol, Antizol-Vet

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Dehydrogenase

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free base

>  <CAS> (2,352)
7554-65-6

>  <URL> (2,352)
http://selleckchem.com/products/Fomepizole(Antizol).html

$$$$
IMR-1.cdx
csChFnd80/04092413262D

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IMR-1

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Notch

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free base

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310456-65-6

>  <URL> (2,353)
http://selleckchem.com/products/imr-1.html

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IQ-1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,354)
3150

>  <Formula> (2,354)
C21H22N4O2

>  <MolWeight> (2,354)
362.42498

>  <Cat> (2,354)
S8248

>  <Name> (2,354)
IQ-1

>  <Synonyms> (2,354)
N/A

>  <Target> (2,354)
PP2A,Wnt/beta-catenin

>  <Form> (2,354)
free base

>  <CAS> (2,354)
331001-62-8

>  <URL> (2,354)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/04092413262D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,355)
3151

>  <Formula> (2,355)
C11H13IN4O4

>  <MolWeight> (2,355)
392.14979

>  <Cat> (2,355)
S8314

>  <Name> (2,355)
5-Iodotubercidin

>  <Synonyms> (2,355)
NSC 113939, 5-ITu

>  <Target> (2,355)
Adenosine Kinase

>  <Form> (2,355)
free base

>  <CAS> (2,355)
24386-93-4

>  <URL> (2,355)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,356)
3152

>  <Formula> (2,356)
C20H16Br2N2O3S

>  <MolWeight> (2,356)
524.22564

>  <Cat> (2,356)
S8234

>  <Name> (2,356)
RS-1

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
CRISPR/Cas9,RAD51

>  <Form> (2,356)
free base

>  <CAS> (2,356)
312756-74-4

>  <URL> (2,356)
http://selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,357)
3153

>  <Formula> (2,357)
C22H30N6O4S

>  <MolWeight> (2,357)
474.5764

>  <Cat> (2,357)
S4684

>  <Name> (2,357)
Sildenafil

>  <Synonyms> (2,357)
Revatio, UK-92480, Viagra

>  <Target> (2,357)
PDE

>  <Form> (2,357)
free base

>  <CAS> (2,357)
139755-83-2

>  <URL> (2,357)
http://selleckchem.com/products/sildenafil.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,358)
3154

>  <Formula> (2,358)
C17H19ClN4O

>  <MolWeight> (2,358)
330.81196

>  <Cat> (2,358)
S4694

>  <Name> (2,358)
Alosetron Hydrochloride

>  <Synonyms> (2,358)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (2,358)
5-HT Receptor

>  <Form> (2,358)
hydrochloride

>  <CAS> (2,358)
122852-69-1

>  <URL> (2,358)
http://selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4654 Netupitant.cdx
csChFnd80/04092413262D

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    5.4876    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4977    2.6461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0847    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9847    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  6 11  2  0  0  0  0
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 15 18  1  0  0  0  0
 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
  8 19  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
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 30 35  1  0  0  0  0
  2 28  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,359)
3155

>  <Formula> (2,359)
C30H32F6N4O

>  <MolWeight> (2,359)
578.5916992

>  <Cat> (2,359)
S4654

>  <Name> (2,359)
Netupitant

>  <Synonyms> (2,359)
CID6451149, CID 6451149, CID-6451149

>  <Target> (2,359)
Neurokinin Receptor

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
290297-26-6

>  <URL> (2,359)
http://selleckchem.com/products/netupitant.html

$$$$
S4695 D panthenol.cdx
csChFnd80/04092413262D

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    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,360)
3156

>  <Formula> (2,360)
C9H19NO4

>  <MolWeight> (2,360)
205.25146

>  <Cat> (2,360)
S4695

>  <Name> (2,360)
D panthenol

>  <Synonyms> (2,360)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,360)
Vitamin

>  <Form> (2,360)
free base

>  <CAS> (2,360)
81-13-0

>  <URL> (2,360)
http://selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/04092413262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,361)
3157

>  <Formula> (2,361)
C18H27N3O6S3

>  <MolWeight> (2,361)
477.61848

>  <Cat> (2,361)
S7762

>  <Name> (2,361)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,361)
Hydromethylthionine mesylate

>  <Target> (2,361)
Microtubule Associated

>  <Form> (2,361)
Dimesylate

>  <CAS> (2,361)
1236208-20-0

>  <URL> (2,361)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04092413262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,362)
3158

>  <Formula> (2,362)
C29H50O2

>  <MolWeight> (2,362)
430.7061

>  <Cat> (2,362)
S4686

>  <Name> (2,362)
Vitamin E

>  <Synonyms> (2,362)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,362)
COX,VEGFR

>  <Form> (2,362)
free base

>  <CAS> (2,362)
59-02-9

>  <URL> (2,362)
http://selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/04092413262D

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    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (2,363)
3160

>  <Formula> (2,363)
C15H10N2O4S3

>  <MolWeight> (2,363)
378.4459

>  <Cat> (2,363)
S8281

>  <Name> (2,363)
CCF642

>  <Synonyms> (2,363)
AC1LYELL

>  <Target> (2,363)
PDI

>  <Form> (2,363)
free base

>  <CAS> (2,363)
346640-08-2

>  <URL> (2,363)
http://selleckchem.com/products/ccf642.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,364)
3161

>  <Formula> (2,364)
C26H27F4N3O7

>  <MolWeight> (2,364)
569.5020928

>  <Cat> (2,364)
S7775

>  <Name> (2,364)
Emricasan (IDN-6556)

>  <Synonyms> (2,364)
PF 03491390, PF-03491390

>  <Target> (2,364)
Antiviral,Caspase

>  <Form> (2,364)
free base

>  <CAS> (2,364)
254750-02-2

>  <URL> (2,364)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/04092413262D

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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,365)
3163

>  <Formula> (2,365)
C15H10O4

>  <MolWeight> (2,365)
254.2375

>  <Cat> (2,365)
S8319

>  <Name> (2,365)
7,8-Dihydroxyflavone

>  <Synonyms> (2,365)
7,8-DHF

>  <Target> (2,365)
Trk receptor

>  <Form> (2,365)
free base

>  <CAS> (2,365)
38183-03-8

>  <URL> (2,365)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04092413262D

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    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,366)
3164

>  <Formula> (2,366)
C26H28N4O4S

>  <MolWeight> (2,366)
492.58992

>  <Cat> (2,366)
S7625

>  <Name> (2,366)
Niraparib (MK-4827) tosylate

>  <Synonyms> (2,366)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (2,366)
Apoptosis related,PARP

>  <Form> (2,366)
4-?methylbenzen

>  <CAS> (2,366)
1038915-73-9

>  <URL> (2,366)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/04092413262D

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41964-07-2

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DNA-PK,mTOR,PI3K

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free base

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1386874-06-1

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HMG-CoA Reductase

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free base

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126411-39-0

>  <URL> (2,370)
http://selleckchem.com/products/sr-12813.html

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Fatty Acid Synthase,SREBP

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hydrobromide

>  <CAS> (2,371)
298197-04-3

>  <URL> (2,371)
https://www.selleckchem.com/products/fatostatin-hbr.html

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ASK

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free base

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1448428-04-3

>  <URL> (2,372)
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Rivastigmine.cdx
csChFnd80/04092413262D

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C14H22N2O2

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SDZ-ENA 713, Exelon

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AChR

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free base

>  <CAS> (2,373)
123441-03-2

>  <URL> (2,373)
http://selleckchem.com/products/rivastigmine.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/04092413262D

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3174

>  <Formula> (2,374)
C23H22N4O3S2

>  <MolWeight> (2,374)
466.57578

>  <Cat> (2,374)
S8299

>  <Name> (2,374)
HA15

>  <Synonyms> (2,374)
N/A

>  <Target> (2,374)
HSP (HSP90)

>  <Form> (2,374)
free base

>  <CAS> (2,374)
1609402-14-3

>  <URL> (2,374)
http://selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/04092413262D

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>  <Formula> (2,375)
C28H50N4O7

>  <MolWeight> (2,375)
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>  <Cat> (2,375)
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>  <Name> (2,375)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,375)
Aids010837

>  <Target> (2,375)
Apoptosis related,Proteasome

>  <Form> (2,375)
free base

>  <CAS> (2,375)
134381-21-8

>  <URL> (2,375)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,376)
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>  <Formula> (2,376)
R

>  <Cat> (2,376)
S7377

>  <Name> (2,376)
Aprotinin

>  <Synonyms> (2,376)
N/A

>  <Target> (2,376)
Serine Protease

>  <CAS> (2,376)
9087-70-1

>  <URL> (2,376)
http://selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,377)
3177

>  <Formula> (2,377)
C19H18F5N5O5S

>  <MolWeight> (2,377)
523.433736

>  <Cat> (2,377)
S8173

>  <Name> (2,377)
Verubecestat (MK-8931) Trifluoroacetate

>  <Synonyms> (2,377)
MK-8931

>  <Target> (2,377)
BACE

>  <Form> (2,377)
Trifluoroacetat

>  <CAS> (2,377)
2095432-65-6

>  <URL> (2,377)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,378)
3178

>  <Formula> (2,378)
C11H11N3O3S

>  <MolWeight> (2,378)
265.28834

>  <Cat> (2,378)
S8326

>  <Name> (2,378)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (2,378)
N/A

>  <Target> (2,378)
DNA/RNA Synthesis

>  <Form> (2,378)
free base

>  <CAS> (2,378)
482333-74-4

>  <URL> (2,378)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,379)
3179

>  <Formula> (2,379)
C9H15NO3

>  <MolWeight> (2,379)
185.2203

>  <Cat> (2,379)
S7723

>  <Name> (2,379)
PRIMA-1

>  <Synonyms> (2,379)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (2,379)
p53

>  <Form> (2,379)
free base

>  <CAS> (2,379)
5608-24-2

>  <URL> (2,379)
http://selleckchem.com/products/prima-1.html

$$$$
SQ22536.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,380)
3180

>  <Formula> (2,380)
C9H11N5O

>  <MolWeight> (2,380)
205.21654

>  <Cat> (2,380)
S8283

>  <Name> (2,380)
SQ22536

>  <Synonyms> (2,380)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (2,380)
cAMP

>  <Form> (2,380)
free base

>  <CAS> (2,380)
17318-31-9

>  <URL> (2,380)
http://selleckchem.com/products/sq22536.html

$$$$
LY333531.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,381)
3181

>  <Formula> (2,381)
C28H29ClN4O3

>  <MolWeight> (2,381)
505.00786

>  <Cat> (2,381)
S7663

>  <Name> (2,381)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (2,381)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (2,381)
PKC

>  <Form> (2,381)
hydrochloride

>  <CAS> (2,381)
169939-93-9

>  <URL> (2,381)
http://selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/04092413262D

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PAK

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free base

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1232030-35-1

>  <URL> (2,382)
http://selleckchem.com/products/frax486.html

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N/A

>  <Target> (2,383)
phosphatase

>  <Form> (2,383)
sodium salt

>  <CAS> (2,383)
56932-43-5

>  <URL> (2,383)
http://selleckchem.com/products/nsc87877.html

$$$$
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>  <Cat> (2,384)
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>  <Name> (2,384)
SIS3 HCl

>  <Synonyms> (2,384)
N/A

>  <Target> (2,384)
TGF-beta/Smad

>  <Form> (2,384)
hydrochloride

>  <CAS> (2,384)
521984-48-5

>  <URL> (2,384)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
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>  <URL> (2,385)
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   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
3186

>  <Formula> (2,386)
C12H15N2O11V

>  <MolWeight> (2,386)
414.1958

>  <Cat> (2,386)
S8174

>  <Name> (2,386)
VO-Ohpic trihydrate

>  <Synonyms> (2,386)
N/A

>  <Target> (2,386)
PTEN

>  <Form> (2,386)
trihydrate

>  <CAS> (2,386)
476310-60-8

>  <URL> (2,386)
http://selleckchem.com/products/vo-ohpic.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/04092413262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,387)
3188

>  <Formula> (2,387)
C5H8NNaO4

>  <MolWeight> (2,387)
169.11109

>  <Cat> (2,387)
S4721

>  <Name> (2,387)
L-Glutamic acid monosodium salt

>  <Synonyms> (2,387)
Monosodium glutamate, MSG

>  <Target> (2,387)
GluR

>  <Form> (2,387)
sodium salt

>  <CAS> (2,387)
142-47-2

>  <URL> (2,387)
http://selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,388)
3189

>  <Formula> (2,388)
C8H12O4

>  <MolWeight> (2,388)
172.17848

>  <Cat> (2,388)
S4712

>  <Name> (2,388)
Diethylmaleate

>  <Synonyms> (2,388)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (2,388)
NF-¦ÊB,Nrf2

>  <Form> (2,388)
Free Base

>  <CAS> (2,388)
141-05-9

>  <URL> (2,388)
http://selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,389)
3190

>  <Formula> (2,389)
C20H23N3O3

>  <MolWeight> (2,389)
353.41492

>  <Cat> (2,389)
S8113

>  <Name> (2,389)
BI-9564

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Epigenetic Reader Domain

>  <Form> (2,389)
Free Base

>  <CAS> (2,389)
1883429-22-8

>  <URL> (2,389)
http://selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 17 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,390)
3191

>  <Formula> (2,390)
C19H14FN3O3S

>  <MolWeight> (2,390)
383.3961632

>  <Cat> (2,390)
S8242

>  <Name> (2,390)
EAI045

>  <Synonyms> (2,390)
N/A

>  <Target> (2,390)
EGFR

>  <Form> (2,390)
free base

>  <CAS> (2,390)
1942114-09-1

>  <URL> (2,390)
http://selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/04092413262D

158159  0  0  0  0  0  0  0  0999 V2000
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   58.2483   28.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,391)
3192

>  <Formula> (2,391)
C104H178N26O25S2

>  <MolWeight> (2,391)
2256.81532

>  <Cat> (2,391)
S8309

>  <Name> (2,391)
ATI-2341

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
CXCR

>  <Form> (2,391)
free base

>  <CAS> (2,391)
1337878-62-2

>  <URL> (2,391)
http://selleckchem.com/products/ati-2341.html

$$$$
GS-9620.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,392)
3194

>  <Formula> (2,392)
C22H30N6O2

>  <MolWeight> (2,392)
410.5126

>  <Cat> (2,392)
S7221

>  <Name> (2,392)
Vesatolimod (GS-9620)

>  <Target> (2,392)
TLR

>  <Form> (2,392)
Free Base

>  <CAS> (2,392)
1228585-88-3

>  <URL> (2,392)
http://selleckchem.com/products/gs-9620.html

$$$$
KYA1797K.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,393)
3195

>  <Formula> (2,393)
C17H11KN2O6S2

>  <MolWeight> (2,393)
442.50734

>  <Cat> (2,393)
S8327

>  <Name> (2,393)
KYA1797K

>  <Synonyms> (2,393)
N/A

>  <Target> (2,393)
Wnt/beta-catenin

>  <Form> (2,393)
potassium salt

>  <CAS> (2,393)
1956356-56-1

>  <URL> (2,393)
http://selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,394)
3196

>  <Formula> (2,394)
C22H31N9O3

>  <MolWeight> (2,394)
469.54004

>  <Cat> (2,394)
S7966

>  <Name> (2,394)
AZD8835

>  <Synonyms> (2,394)
N/A

>  <Target> (2,394)
PI3K

>  <Form> (2,394)
free base

>  <CAS> (2,394)
1620576-64-8

>  <URL> (2,394)
http://selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,395)
3197

>  <Formula> (2,395)
C18H15N5O6S2

>  <MolWeight> (2,395)
461.4716

>  <Cat> (2,395)
S8251

>  <Name> (2,395)
Necrosulfonamide

>  <Synonyms> (2,395)
N/A

>  <Target> (2,395)
Mixed Lineage Kinase

>  <Form> (2,395)
free base

>  <CAS> (2,395)
1360614-48-7

>  <URL> (2,395)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
BAY-61-3606.cdx
csChFnd80/04092413262D

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   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,396)
3198

>  <Formula> (2,396)
C20H20Cl2N6O3

>  <MolWeight> (2,396)
463.3172

>  <Cat> (2,396)
S7006

>  <Name> (2,396)
BAY-61-3606

>  <Synonyms> (2,396)
N/A

>  <Target> (2,396)
Apoptosis related,Syk

>  <Form> (2,396)
dihydrochloride

>  <CAS> (2,396)
648903-57-5

>  <URL> (2,396)
http://selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2339    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,397)
3199

>  <Formula> (2,397)
C23H20N6O3

>  <MolWeight> (2,397)
428.4433

>  <Cat> (2,397)
S8246

>  <Name> (2,397)
RK-33

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (2,397)
free base

>  <CAS> (2,397)
1070773-09-9

>  <URL> (2,397)
http://selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0798    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5582   16.3740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0484    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,398)
3200

>  <Formula> (2,398)
C21H24F3N7O2

>  <MolWeight> (2,398)
463.4561696

>  <Cat> (2,398)
S8358

>  <Name> (2,398)
WNK463

>  <Synonyms> (2,398)
N/A

>  <Target> (2,398)
Serine/threonin kinase

>  <Form> (2,398)
free base

>  <CAS> (2,398)
2012607-27-9

>  <URL> (2,398)
http://selleckchem.com/products/wnk463.html

$$$$
LOXO-101.cdx
csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
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 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
3201

>  <Formula> (2,399)
C21H24F2N6O6S

>  <MolWeight> (2,399)
526.5136664

>  <Cat> (2,399)
S7960

>  <Name> (2,399)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (2,399)
ARRY-470, Larotrectinib

>  <Target> (2,399)
Apoptosis related,Trk receptor

>  <Form> (2,399)
sulfate

>  <CAS> (2,399)
1223405-08-0

>  <URL> (2,399)
http://selleckchem.com/products/loxo-101.html

$$$$
CeMMEC13.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,400)
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C19H16N2O4

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S8329

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CeMMEC13

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N/A

>  <Target> (2,400)
DNA/RNA Synthesis

>  <Form> (2,400)
free base

>  <CAS> (2,400)
1790895-25-8

>  <URL> (2,400)
http://selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,401)
3203

>  <Formula> (2,401)
C23H20F2N2O4S

>  <MolWeight> (2,401)
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>  <Name> (2,401)
RHPS 4 methosulfate

>  <Synonyms> (2,401)
NSC714187

>  <Target> (2,401)
Telomerase

>  <Form> (2,401)
methyl sulfate

>  <CAS> (2,401)
390362-78-4

>  <URL> (2,401)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
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>  <Mol_ID> (2,402)
3204

>  <Formula> (2,402)
C23H22ClN3O3

>  <MolWeight> (2,402)
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S8355

>  <Name> (2,402)
APS-2-79 HCl

>  <Synonyms> (2,402)
N/A

>  <Target> (2,402)
MEK

>  <Form> (2,402)
hydrochloride

>  <CAS> (2,402)
2002381-31-7

>  <URL> (2,402)
http://selleckchem.com/products/aps-2-79.html

$$$$
NSC228155.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,403)
3205

>  <Formula> (2,403)
C11H6N4O4S

>  <MolWeight> (2,403)
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>  <Cat> (2,403)
S8312

>  <Name> (2,403)
NSC228155

>  <Synonyms> (2,403)
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>  <Target> (2,403)
EGFR

>  <Form> (2,403)
free base

>  <CAS> (2,403)
113104-25-9

>  <URL> (2,403)
http://selleckchem.com/products/nsc228155.html

$$$$
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M  END
>  <Mol_ID> (2,404)
3207

>  <Formula> (2,404)
C21H30Cl2N2O3

>  <MolWeight> (2,404)
429.3805

>  <Cat> (2,404)
S8324

>  <Name> (2,404)
ZK756326 2HCl

>  <Synonyms> (2,404)
N/A

>  <Target> (2,404)
CCR

>  <Form> (2,404)
Dihydrochloride

>  <CAS> (2,404)
874911-96-3

>  <URL> (2,404)
http://selleckchem.com/products/zk756326.html

$$$$
BMS-911543.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,405)
3208

>  <Formula> (2,405)
C23H28N8O

>  <MolWeight> (2,405)
432.52142

>  <Cat> (2,405)
S7144

>  <Name> (2,405)
BMS-911543

>  <Target> (2,405)
JAK

>  <Form> (2,405)
free base

>  <CAS> (2,405)
1271022-90-2

>  <URL> (2,405)
http://selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,406)
3209

>  <Formula> (2,406)
C36H42N6O

>  <MolWeight> (2,406)
574.75828

>  <Cat> (2,406)
S7575

>  <Name> (2,406)
LLY-507

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
Histone Methyltransferase,SMYD

>  <Form> (2,406)
free base

>  <CAS> (2,406)
1793053-37-8

>  <URL> (2,406)
http://selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,407)
3210

>  <Formula> (2,407)
C23H22O6

>  <MolWeight> (2,407)
394.41718

>  <Cat> (2,407)
S8132

>  <Name> (2,407)
Deguelin

>  <Synonyms> (2,407)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,407)
Akt,PI3K

>  <Form> (2,407)
free base

>  <CAS> (2,407)
522-17-8

>  <URL> (2,407)
http://selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/04092413262D

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  1  5  2  0  0  0  0
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M  END
>  <Mol_ID> (2,408)
3211

>  <Formula> (2,408)
C4H9NO2

>  <MolWeight> (2,408)
103.11976

>  <Cat> (2,408)
S4700

>  <Name> (2,408)
4-Aminobutyric acid (GABA)

>  <Synonyms> (2,408)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,408)
GABA Receptor

>  <Form> (2,408)
free base

>  <CAS> (2,408)
56-12-2

>  <URL> (2,408)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/04092413262D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,409)
3212

>  <Formula> (2,409)
C3H7NO2

>  <MolWeight> (2,409)
89.09318

>  <Cat> (2,409)
S4702

>  <Name> (2,409)
Sarcosine

>  <Synonyms> (2,409)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,409)
Amino acid transporter,GlyT,NMDAR

>  <Form> (2,409)
free base

>  <CAS> (2,409)
107-97-1

>  <URL> (2,409)
http://selleckchem.com/products/sarcosine.html

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/04092413262D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,410)
3213

>  <Formula> (2,410)
C9H19NO7

>  <MolWeight> (2,410)
253.24966

>  <Cat> (2,410)
S4703

>  <Name> (2,410)
Choline bitartrate

>  <Synonyms> (2,410)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (2,410)
AChR

>  <Form> (2,410)
tartrate

>  <CAS> (2,410)
87-67-2

>  <URL> (2,410)
http://selleckchem.com/products/choline-bitartrate.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,411)
3214

>  <Formula> (2,411)
C18H34O2

>  <MolWeight> (2,411)
282.46136

>  <Cat> (2,411)
S4707

>  <Name> (2,411)
Oleic Acid

>  <Synonyms> (2,411)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,411)
ATPase

>  <Form> (2,411)
Free Base

>  <CAS> (2,411)
112-80-1

>  <URL> (2,411)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,412)
3216

>  <Formula> (2,412)
C15H14O6

>  <MolWeight> (2,412)
290.26806

>  <Cat> (2,412)
S3974

>  <Name> (2,412)
(+)-Catechin hydrate

>  <Synonyms> (2,412)
N/A

>  <Target> (2,412)
COX

>  <Form> (2,412)
hydrate

>  <CAS> (2,412)
225937-10-0

>  <URL> (2,412)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,413)
3217

>  <Formula> (2,413)
C18H20ClN5O4S

>  <MolWeight> (2,413)
437.9005

>  <Cat> (2,413)
S7518

>  <Name> (2,413)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (2,413)
Vosaroxin

>  <Target> (2,413)
Topoisomerase

>  <Form> (2,413)
hydrochloride

>  <CAS> (2,413)
175519-16-1

>  <URL> (2,413)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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 14  9  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,414)
3218

>  <Formula> (2,414)
C22H15F3N4O2

>  <MolWeight> (2,414)
424.3753096

>  <Cat> (2,414)
S8189

>  <Name> (2,414)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
c-RET,Raf,VEGFR

>  <Form> (2,414)
free base

>  <CAS> (2,414)
861875-60-7

>  <URL> (2,414)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.4249   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   13.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   11.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   12.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   12.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    8.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    7.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,415)
3219

>  <Formula> (2,415)
C22H15NO4S2

>  <MolWeight> (2,415)
421.4888

>  <Cat> (2,415)
S8306

>  <Name> (2,415)
Leukadherin-1

>  <Synonyms> (2,415)
N/A

>  <Target> (2,415)
Complement System,Integrin

>  <Form> (2,415)
free base

>  <CAS> (2,415)
344897-95-6

>  <URL> (2,415)
http://selleckchem.com/products/leukadherin-1.html

$$$$
CPI-637.cdx
csChFnd80/04092413262D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,416)
3220

>  <Formula> (2,416)
C22H22N6O

>  <MolWeight> (2,416)
386.44968

>  <Cat> (2,416)
S8190

>  <Name> (2,416)
CPI-637

>  <Synonyms> (2,416)
N/A

>  <Target> (2,416)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (2,416)
free base

>  <CAS> (2,416)
1884712-47-3

>  <URL> (2,416)
http://selleckchem.com/products/cpi-637.html

$$$$
GGTI 298.cdx
csChFnd80/04092413262D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 13  1  0  0  0  0
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  8 15  1  0  0  0  0
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 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
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 21 25  1  0  0  0  0
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 25 29  1  0  0  0  0
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 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,417)
3221

>  <Formula> (2,417)
C29H34F3N3O5S

>  <MolWeight> (2,417)
593.6575696

>  <Cat> (2,417)
S7466

>  <Name> (2,417)
GGTI 298 TFA salt

>  <Synonyms> (2,417)
N/A

>  <Target> (2,417)
Transferase

>  <Form> (2,417)
trifluoroacetat

>  <CAS> (2,417)
1217457-86-7

>  <URL> (2,417)
http://selleckchem.com/products/ggti-298.html

$$$$
Pamapimod.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,418)
3222

>  <Formula> (2,418)
C19H20F2N4O4

>  <MolWeight> (2,418)
406.3833064

>  <Cat> (2,418)
S8125

>  <Name> (2,418)
Pamapimod

>  <Synonyms> (2,418)
R-1503,Ro4402257

>  <Target> (2,418)
p38 MAPK

>  <Form> (2,418)
free base

>  <CAS> (2,418)
449811-01-2

>  <URL> (2,418)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/04092413262D

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 10  5  1  0  0  0  0
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 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (2,419)
3223

>  <Formula> (2,419)
C15H20O2

>  <MolWeight> (2,419)
232.3181

>  <Cat> (2,419)
S8318

>  <Name> (2,419)
Alantolactone

>  <Synonyms> (2,419)
helenin, helenine, Eupatal

>  <Target> (2,419)
TGF-beta/Smad

>  <Form> (2,419)
free base

>  <CAS> (2,419)
546-43-0

>  <URL> (2,419)
http://selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,420)
3224

>  <Formula> (2,420)
C21H21F3N2O3

>  <MolWeight> (2,420)
406.3982496

>  <Cat> (2,420)
S8382

>  <Name> (2,420)
ML390

>  <Synonyms> (2,420)
N/A

>  <Target> (2,420)
Dehydrogenase

>  <Form> (2,420)
free base

>  <CAS> (2,420)
2029049-79-2

>  <URL> (2,420)
http://selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,421)
3225

>  <Formula> (2,421)
C14H14N4O3

>  <MolWeight> (2,421)
286.28596

>  <Cat> (2,421)
S8320

>  <Name> (2,421)
SKL2001

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
Wnt/beta-catenin

>  <Form> (2,421)
free base

>  <CAS> (2,421)
909089-13-0

>  <URL> (2,421)
http://selleckchem.com/products/skl2001.html

$$$$
OICR-9429.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,422)
3227

>  <Formula> (2,422)
C29H32F3N5O3

>  <MolWeight> (2,422)
555.5912896

>  <Cat> (2,422)
S7833

>  <Name> (2,422)
OICR-9429

>  <Synonyms> (2,422)
N/A

>  <Target> (2,422)
Histone Methyltransferase,WDR5

>  <Form> (2,422)
free base

>  <CAS> (2,422)
1801787-56-3

>  <URL> (2,422)
http://selleckchem.com/products/oicr-9429.html

$$$$
BDA-366.cdx
csChFnd80/04092413262D

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>  <Form> (2,424)
free base

>  <CAS> (2,424)
1313363-54-0

>  <URL> (2,424)
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Lirametostat (CPI-1205)

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CPI 1205, CPI1205

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EZH1/2,Histone Methyltransferase

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free base

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1621862-70-1

>  <URL> (2,426)
http://selleckchem.com/products/cpi-1205.html

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LPA Receptor

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free base

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638132-34-0

>  <URL> (2,427)
http://selleckchem.com/products/ono-7300243.html

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L-660711, L660711, MK-571, MK 571

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LTR

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free base

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115104-28-4

>  <URL> (2,428)
http://selleckchem.com/products/mk571.html

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Estrogen/progestogen Receptor

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1639042-08-2

>  <URL> (2,429)
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M  END
>  <Mol_ID> (2,430)
3235

>  <Formula> (2,430)
C29H31ClN8O5

>  <MolWeight> (2,430)
607.06004

>  <Cat> (2,430)
S7687

>  <Name> (2,430)
GSK269962A HCl

>  <Synonyms> (2,430)
GSK269962B, GSK269962, GSK 269962

>  <Target> (2,430)
ROCK

>  <Form> (2,430)
hydrochloride

>  <CAS> (2,430)
2095432-71-4

>  <URL> (2,430)
http://selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,431)
3236

>  <Formula> (2,431)
C16H14BrNO5S

>  <MolWeight> (2,431)
412.25506

>  <Cat> (2,431)
S8228

>  <Name> (2,431)
NT157

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
IGF-1R

>  <Form> (2,431)
free base

>  <CAS> (2,431)
1384426-12-3

>  <URL> (2,431)
http://selleckchem.com/products/nt157.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,432)
3237

>  <Formula> (2,432)
C20H25N3O2

>  <MolWeight> (2,432)
339.4314

>  <Cat> (2,432)
S1073

>  <Name> (2,432)
BML-210 (CAY10433)

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
HDAC

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
537034-17-6

>  <URL> (2,432)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
Rbin-1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,433)
3239

>  <Formula> (2,433)
C13H12N4S

>  <MolWeight> (2,433)
256.32618

>  <Cat> (2,433)
S8376

>  <Name> (2,433)
Rbin-1

>  <Synonyms> (2,433)
Ribozinoindole-1

>  <Target> (2,433)
DNA/RNA Synthesis

>  <Form> (2,433)
free base

>  <CAS> (2,433)
328023-11-6

>  <URL> (2,433)
http://selleckchem.com/products/rbin-1.html

$$$$
RO9021.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,434)
3240

>  <Formula> (2,434)
C18H25N7O

>  <MolWeight> (2,434)
355.4374

>  <Cat> (2,434)
S7286

>  <Name> (2,434)
RO9021

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
Syk

>  <Form> (2,434)
free base

>  <CAS> (2,434)
1446790-62-0

>  <URL> (2,434)
http://selleckchem.com/products/ro9021.html

$$$$
YM-58483 (BTP2).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,435)
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>  <Name> (2,435)
YM-58483 (BTP2)

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Calcium Channel

>  <Form> (2,435)
free base

>  <CAS> (2,435)
223499-30-7

>  <URL> (2,435)
http://selleckchem.com/products/ym-58483-btp2.html

$$$$
BGP-15.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,436)
3242

>  <Formula> (2,436)
C14H24Cl2N4O2

>  <MolWeight> (2,436)
351.27196

>  <Cat> (2,436)
S8370

>  <Name> (2,436)
BGP-15 2HCl

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
PARP

>  <Form> (2,436)
dihydrochloride

>  <CAS> (2,436)
66611-37-8

>  <URL> (2,436)
http://selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,437)
3243

>  <Formula> (2,437)
C17H9Cl2N3O2

>  <MolWeight> (2,437)
358.17826

>  <Cat> (2,437)
S8249

>  <Name> (2,437)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (2,437)
Hedgehog Pathway Inhibitor 4

>  <Target> (2,437)
Hedgehog/Smoothened

>  <Form> (2,437)
free base

>  <CAS> (2,437)
302803-72-1

>  <URL> (2,437)
http://selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,438)
3244

>  <Formula> (2,438)
C26H24N8O2

>  <MolWeight> (2,438)
480.52116

>  <Cat> (2,438)
S8362

>  <Name> (2,438)
Tucatinib

>  <Synonyms> (2,438)
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>  <Target> (2,438)
EGFR,HER2

>  <Form> (2,438)
free base

>  <CAS> (2,438)
937263-43-9

>  <URL> (2,438)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,439)
3245

>  <Formula> (2,439)
C16H15ClN4O

>  <MolWeight> (2,439)
314.7695

>  <Cat> (2,439)
S8287

>  <Name> (2,439)
CPI-455 HCl

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
Histone Demethylase,JMJD

>  <Form> (2,439)
hydrochloride

>  <CAS> (2,439)
2095432-28-1

>  <URL> (2,439)
https://www.selleckchem.com/products/cpi-455-hcl.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,440)
3246

>  <Formula> (2,440)
C30H22F2N6O3

>  <MolWeight> (2,440)
552.5308864

>  <Cat> (2,440)
S7014

>  <Name> (2,440)
Merestinib (LY2801653)

>  <Synonyms> (2,440)
N/A

>  <Target> (2,440)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (2,440)
free base

>  <CAS> (2,440)
1206799-15-6

>  <URL> (2,440)
http://selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,441)
3247

>  <Formula> (2,441)
C18H22N8O2

>  <MolWeight> (2,441)
382.41968

>  <Cat> (2,441)
S8163

>  <Name> (2,441)
Paxalisib (GDC-0084)

>  <Synonyms> (2,441)
RG7666

>  <Target> (2,441)
mTOR,PI3K

>  <Form> (2,441)
free base

>  <CAS> (2,441)
1382979-44-3

>  <URL> (2,441)
http://selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,442)
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>  <Formula> (2,442)
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>  <MolWeight> (2,442)
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>  <Cat> (2,442)
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>  <Name> (2,442)
MX69

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
MDM2/MDMX

>  <Form> (2,442)
free base

>  <CAS> (2,442)
1005264-47-0

>  <URL> (2,442)
http://selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,443)
3249

>  <Formula> (2,443)
C19H31N3O6

>  <MolWeight> (2,443)
397.46594

>  <Cat> (2,443)
S7420

>  <Name> (2,443)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,443)
Cathepsin B Inhibitor IV

>  <Target> (2,443)
Cathepsin B,Cysteine Protease

>  <Form> (2,443)
free base

>  <CAS> (2,443)
147859-80-1

>  <URL> (2,443)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,444)
3250

>  <Formula> (2,444)
C13H18N2O5S

>  <MolWeight> (2,444)
314.35742

>  <Cat> (2,444)
S8433

>  <Name> (2,444)
NS-398 (NS398)

>  <Synonyms> (2,444)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (2,444)
COX

>  <Form> (2,444)
free base

>  <CAS> (2,444)
123653-11-2

>  <URL> (2,444)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,445)
3251

>  <Formula> (2,445)
C15H18ClIN2O2S

>  <MolWeight> (2,445)
452.73809

>  <Cat> (2,445)
S8388

>  <Name> (2,445)
ML-7 HCl

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
MLCK,PKA,PKC

>  <Form> (2,445)
hydrochloride

>  <CAS> (2,445)
110448-33-4

>  <URL> (2,445)
http://selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,446)
3252

>  <Formula> (2,446)
C43H66N6O8

>  <MolWeight> (2,446)
795.01954

>  <Cat> (2,446)
S8359

>  <Name> (2,446)
UNC3866

>  <Synonyms> (2,446)
N/A

>  <Target> (2,446)
Histone Methyltransferase

>  <Form> (2,446)
free base

>  <CAS> (2,446)
1872382-47-2

>  <URL> (2,446)
http://selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,447)
3253

>  <Formula> (2,447)
C15H18ClNaO4

>  <MolWeight> (2,447)
320.74379

>  <Cat> (2,447)
S8244

>  <Name> (2,447)
Etomoxir sodium salt

>  <Synonyms> (2,447)
(R)-(+)-Etomoxir sodium salt

>  <Target> (2,447)
Apoptosis related,CPT,Transferase

>  <Form> (2,447)
sodium salt

>  <CAS> (2,447)
828934-41-4

>  <URL> (2,447)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,448)
3254

>  <Formula> (2,448)
C16H16N8O

>  <MolWeight> (2,448)
336.35124

>  <Cat> (2,448)
S7891

>  <Name> (2,448)
CC-115

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
DNA-PK,mTOR

>  <Form> (2,448)
free base

>  <CAS> (2,448)
1228013-15-7

>  <URL> (2,448)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,449)
3255

>  <Formula> (2,449)
C22H29N5O4S

>  <MolWeight> (2,449)
459.56176

>  <Cat> (2,449)
S8298

>  <Name> (2,449)
CZ415

>  <Synonyms> (2,449)
N/A

>  <Target> (2,449)
mTOR

>  <Form> (2,449)
free base

>  <CAS> (2,449)
1429639-50-8

>  <URL> (2,449)
http://selleckchem.com/products/cz415.html

$$$$
XMD16-5.cdx
csChFnd80/04092413262D

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>  <Formula> (2,450)
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>  <MolWeight> (2,450)
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>  <Cat> (2,450)
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>  <Name> (2,450)
XMD16-5

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
ACK

>  <Form> (2,450)
free base

>  <CAS> (2,450)
1345098-78-3

>  <URL> (2,450)
http://selleckchem.com/products/xmd16-5.html

$$$$
XMD8-87.cdx
csChFnd80/04092413262D

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1234480-46-6

>  <URL> (2,451)
http://selleckchem.com/products/xmd8-87.html

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>  <Target> (2,452)
IDO/TDO

>  <Form> (2,452)
free base

>  <CAS> (2,452)
1316695-35-8

>  <URL> (2,452)
http://selleckchem.com/products/lm10.html

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csChFnd80/04092413262D

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>  <Name> (2,453)
Erdafitinib (JNJ-42756493)

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
Apoptosis related,c-Kit,c-RET,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (2,453)
free base

>  <CAS> (2,453)
1346242-81-6

>  <URL> (2,453)
http://selleckchem.com/products/jnj-42756493-erdafitinib.html

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>  <Cat> (2,454)
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>  <Name> (2,454)
Apoptozole

>  <Synonyms> (2,454)
Apoptosis Activator VII

>  <Target> (2,454)
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>  <Form> (2,454)
free base

>  <CAS> (2,454)
1054543-47-3

>  <URL> (2,454)
http://selleckchem.com/products/apoptozole.html

$$$$
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 18 15  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,455)
3261

>  <Formula> (2,455)
C17H16N6O3S2

>  <MolWeight> (2,455)
416.47734

>  <Cat> (2,455)
S8334

>  <Name> (2,455)
XMU-MP-1

>  <Synonyms> (2,455)
N/A

>  <Target> (2,455)
MST

>  <Form> (2,455)
free base

>  <CAS> (2,455)
2061980-01-4

>  <URL> (2,455)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,456)
3262

>  <Formula> (2,456)
C16H18Cl2N4O

>  <MolWeight> (2,456)
353.24632

>  <Cat> (2,456)
S7935

>  <Name> (2,456)
Y-39983 HCl

>  <Synonyms> (2,456)
Y-33075 HCl

>  <Target> (2,456)
ROCK

>  <Form> (2,456)
dihydrochloride

>  <CAS> (2,456)
173897-44-4

>  <URL> (2,456)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,457)
3263

>  <Formula> (2,457)
C10H17NO3

>  <MolWeight> (2,457)
199.24688

>  <Cat> (2,457)
S7724

>  <Name> (2,457)
Eprenetapopt (APR-246)

>  <Synonyms> (2,457)
PRIMA-1MET

>  <Target> (2,457)
Apoptosis related,Autophagy,p53

>  <Form> (2,457)
free base

>  <CAS> (2,457)
5291-32-7

>  <URL> (2,457)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.4874    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
3264

>  <Formula> (2,458)
C15H26Cl2N2O

>  <MolWeight> (2,458)
321.28574

>  <Cat> (2,458)
S8147

>  <Name> (2,458)
MS049

>  <Synonyms> (2,458)
N/A

>  <Target> (2,458)
Histone Methyltransferase,PRMT

>  <Form> (2,458)
dihydrochloride

>  <CAS> (2,458)
2095432-59-8

>  <URL> (2,458)
http://selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,459)
3265

>  <Formula> (2,459)
C19H17ClN2O4

>  <MolWeight> (2,459)
372.80228

>  <Cat> (2,459)
S8328

>  <Name> (2,459)
CeMMEC1 HCl

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
DNA/RNA Synthesis

>  <Form> (2,459)
hydrochloride

>  <CAS> (2,459)
2095432-53-2

>  <URL> (2,459)
http://selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743   10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    5.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972    7.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    6.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    5.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    6.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    3.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
3266

>  <Formula> (2,460)
C21H20N2O3S

>  <MolWeight> (2,460)
380.4601

>  <Cat> (2,460)
S8448

>  <Name> (2,460)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
ROCK

>  <Form> (2,460)
free base

>  <CAS> (2,460)
557782-81-7

>  <URL> (2,460)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
STO-609.cdx
csChFnd80/04092413262D

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>  <CAS> (2,464)
1001908-89-9

>  <URL> (2,464)
http://selleckchem.com/products/srt2183.html

$$$$
THZ1.cdx
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S7549

>  <Name> (2,465)
THZ1 2HCl

>  <Synonyms> (2,465)
N/A

>  <Target> (2,465)
CDK

>  <Form> (2,465)
dihydrochloride

>  <CAS> (2,465)
2095433-94-4

>  <URL> (2,465)
http://selleckchem.com/products/thz1.html

$$$$
UNC0638.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,466)
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>  <Formula> (2,466)
C30H47N5O2

>  <MolWeight> (2,466)
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>  <Cat> (2,466)
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>  <Name> (2,466)
UNC0638

>  <Target> (2,466)
Antiviral,G9a/GLP,Histone Methyltransferase

>  <Form> (2,466)
free base

>  <CAS> (2,466)
1255580-76-7

>  <URL> (2,466)
http://selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
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>  <Formula> (2,467)
C26H28N6O

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>  <Cat> (2,467)
S7937

>  <Name> (2,467)
Nemiralisib

>  <Synonyms> (2,467)
GSK2269557

>  <Target> (2,467)
PI3K

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free base

>  <CAS> (2,467)
1254036-71-9

>  <URL> (2,467)
http://selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/04092413262D

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>  <MolWeight> (2,468)
216.16583

>  <Cat> (2,468)
S4740

>  <Name> (2,468)
Sodium ferulate

>  <Synonyms> (2,468)
Ferulic acid sodium salt

>  <Target> (2,468)
5-HT Receptor

>  <Form> (2,468)
Sodium salt

>  <CAS> (2,468)
24276-84-4

>  <URL> (2,468)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,469)
3275

>  <Formula> (2,469)
C14H16N2O3S

>  <MolWeight> (2,469)
292.35344

>  <Cat> (2,469)
S8439

>  <Name> (2,469)
Monastrol

>  <Synonyms> (2,469)
(¡À)-Monastrol

>  <Target> (2,469)
Kinesin

>  <Form> (2,469)
free base

>  <CAS> (2,469)
329689-23-8

>  <URL> (2,469)
http://selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,470)
3276

>  <Formula> (2,470)
C22H23F3N4O4

>  <MolWeight> (2,470)
464.4376296

>  <Cat> (2,470)
S7169

>  <Name> (2,470)
Crenigacestat (LY3039478)

>  <Target> (2,470)
Gamma-secretase,Notch

>  <Form> (2,470)
free base

>  <CAS> (2,470)
1421438-81-4

>  <URL> (2,470)
http://selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,471)
3277

>  <Formula> (2,471)
C9H10O5

>  <MolWeight> (2,471)
198.1727

>  <Cat> (2,471)
S4741

>  <Name> (2,471)
Danshensu

>  <Synonyms> (2,471)
Salvianic acid A

>  <Target> (2,471)
P450 (e.g. CYP17)

>  <Form> (2,471)
free base

>  <CAS> (2,471)
76822-21-4

>  <URL> (2,471)
http://selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,472)
3278

>  <Formula> (2,472)
C25H40Cl2N4O3

>  <MolWeight> (2,472)
515.5161

>  <Cat> (2,472)
S7820

>  <Name> (2,472)
EPZ020411 2HCl

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
Histone Methyltransferase,PRMT

>  <Form> (2,472)
dihydrochloride

>  <CAS> (2,472)
2070015-25-5

>  <URL> (2,472)
http://selleckchem.com/products/epz020411.html

$$$$
Capsazepine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,473)
3279

>  <Formula> (2,473)
C19H21ClN2O2S

>  <MolWeight> (2,473)
376.90024

>  <Cat> (2,473)
S8137

>  <Name> (2,473)
Capsazepine

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
TRP Channel

>  <Form> (2,473)
free base

>  <CAS> (2,473)
138977-28-3

>  <URL> (2,473)
http://selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,474)
3280

>  <Formula> (2,474)
C22H22N4O4S

>  <MolWeight> (2,474)
438.49948

>  <Cat> (2,474)
S8404

>  <Name> (2,474)
S49076

>  <Synonyms> (2,474)
N/A

>  <Target> (2,474)
Axl,c-Met,FGFR,Mertk

>  <Form> (2,474)
free base

>  <CAS> (2,474)
1265965-22-7

>  <URL> (2,474)
http://selleckchem.com/products/s49076.html

$$$$
LCI699.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,475)
3281

>  <Formula> (2,475)
C13H10FN3

>  <MolWeight> (2,475)
227.2370032

>  <Cat> (2,475)
S7456

>  <Name> (2,475)
Osilodrostat (LCI699)

>  <Synonyms> (2,475)
Osilodrostat

>  <Target> (2,475)
Hydroxylase,P450 (e.g. CYP17)

>  <Form> (2,475)
free base

>  <CAS> (2,475)
928134-65-0

>  <URL> (2,475)
http://selleckchem.com/products/lci699.html

$$$$
GSK583.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,476)
3282

>  <Formula> (2,476)
C20H19FN4O2S

>  <MolWeight> (2,476)
398.4538632

>  <Cat> (2,476)
S8261

>  <Name> (2,476)
GSK583

>  <Synonyms> (2,476)
N/A

>  <Target> (2,476)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (2,476)
free base

>  <CAS> (2,476)
1346547-00-9

>  <URL> (2,476)
http://selleckchem.com/products/gsk583.html

$$$$
TAK-063.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,477)
3283

>  <Formula> (2,477)
C23H17FN6O2

>  <MolWeight> (2,477)
428.4184832

>  <Cat> (2,477)
S8459

>  <Name> (2,477)
TAK-063

>  <Synonyms> (2,477)
Balipodect

>  <Target> (2,477)
PDE

>  <Form> (2,477)
free base

>  <CAS> (2,477)
1238697-26-1

>  <URL> (2,477)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/04092413262D

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   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
3284

>  <Formula> (2,478)
C10H17Cl2N3

>  <MolWeight> (2,478)
250.16808

>  <Cat> (2,478)
S8337

>  <Name> (2,478)
1400W 2HCl

>  <Synonyms> (2,478)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,478)
NOS

>  <Form> (2,478)
dihydrochloride

>  <CAS> (2,478)
214358-33-5

>  <URL> (2,478)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,479)
3285

>  <Formula> (2,479)
C27H25ClN6

>  <MolWeight> (2,479)
468.9806

>  <Cat> (2,479)
S8339

>  <Name> (2,479)
Miransertib (ARQ 092) HCl

>  <Synonyms> (2,479)
Miransertib

>  <Target> (2,479)
Akt

>  <Form> (2,479)
hydrochloride

>  <CAS> (2,479)
1313883-00-9

>  <URL> (2,479)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,480)
3287

>  <Formula> (2,480)
C21H25N7O

>  <MolWeight> (2,480)
391.4695

>  <Cat> (2,480)
S8456

>  <Name> (2,480)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (2,480)
PIK-III analogue

>  <Target> (2,480)
PI3K

>  <Form> (2,480)
free base

>  <CAS> (2,480)
1383716-46-8

>  <URL> (2,480)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3150    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
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 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
3288

>  <Formula> (2,481)
C13H12N6O2

>  <MolWeight> (2,481)
284.27338

>  <Cat> (2,481)
S8402

>  <Name> (2,481)
KRIBB11

>  <Synonyms> (2,481)
N/A

>  <Target> (2,481)
Apoptosis related,HSP (HSP90)

>  <Form> (2,481)
free base

>  <CAS> (2,481)
342639-96-7

>  <URL> (2,481)
http://selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,482)
3289

>  <Formula> (2,482)
C29H27F5N2O6S

>  <MolWeight> (2,482)
626.591496

>  <Cat> (2,482)
S7769

>  <Name> (2,482)
BP-1-102

>  <Synonyms> (2,482)
N/A

>  <Target> (2,482)
STAT

>  <Form> (2,482)
free base

>  <CAS> (2,482)
1334493-07-0

>  <URL> (2,482)
http://selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,483)
3290

>  <Formula> (2,483)
C21H21ClN2O2S

>  <MolWeight> (2,483)
400.92164

>  <Cat> (2,483)
S7652

>  <Name> (2,483)
OTS514 hydrochloride

>  <Synonyms> (2,483)
N/A

>  <Target> (2,483)
Apoptosis related,TOPK

>  <Form> (2,483)
hydrochloride

>  <CAS> (2,483)
2319647-76-0

>  <URL> (2,483)
http://selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,484)
3291

>  <Formula> (2,484)
C19H19ClN6O

>  <MolWeight> (2,484)
382.84676

>  <Cat> (2,484)
S7740

>  <Name> (2,484)
SAR-020106

>  <Synonyms> (2,484)
N/A

>  <Target> (2,484)
Chk

>  <Form> (2,484)
free base

>  <CAS> (2,484)
1184843-57-9

>  <URL> (2,484)
http://selleckchem.com/products/sar-020106.html

$$$$
MI-463.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,485)
3293

>  <Formula> (2,485)
C24H23F3N6S

>  <MolWeight> (2,485)
484.5398296

>  <Cat> (2,485)
S7816

>  <Name> (2,485)
MI-463

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
Histone Methyltransferase,MLL

>  <Form> (2,485)
free base

>  <CAS> (2,485)
1628317-18-9

>  <URL> (2,485)
http://selleckchem.com/products/mi-463.html

$$$$
RRx-001.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,486)
3294

>  <Formula> (2,486)
C5H6BrN3O5

>  <MolWeight> (2,486)
268.02224

>  <Cat> (2,486)
S8405

>  <Name> (2,486)
RRx-001

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Apoptosis related,Dehydrogenase

>  <Form> (2,486)
free base

>  <CAS> (2,486)
925206-65-1

>  <URL> (2,486)
http://selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/04092413262D

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>  <Formula> (2,487)
C19H16N2O3

>  <MolWeight> (2,487)
320.34194

>  <Cat> (2,487)
S8429

>  <Name> (2,487)
PNU-74654

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
Wnt/beta-catenin

>  <Form> (2,487)
free base

>  <CAS> (2,487)
113906-27-7

>  <URL> (2,487)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,488)
3296

>  <Formula> (2,488)
C17H20N6O2

>  <MolWeight> (2,488)
340.3797

>  <Cat> (2,488)
S8275

>  <Name> (2,488)
Tomivosertib (eFT-508)

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
eIF,MNK,PD-1/PD-L1

>  <Form> (2,488)
free base

>  <CAS> (2,488)
1849590-01-7

>  <URL> (2,488)
http://selleckchem.com/products/eft-508.html

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,489)
3297

>  <Formula> (2,489)
C14H17Cl2N5O4S

>  <MolWeight> (2,489)
422.28688

>  <Cat> (2,489)
S8457

>  <Name> (2,489)
UK-371804 HCl

>  <Synonyms> (2,489)
UK-371804 HCl

>  <Target> (2,489)
Serine Protease

>  <Form> (2,489)
hydrochloride

>  <CAS> (2,489)
256476-36-5

>  <URL> (2,489)
http://selleckchem.com/products/uk-371804-hcl.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,490)
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>  <Formula> (2,490)
C29H28F5N3O5S

>  <MolWeight> (2,490)
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>  <Name> (2,490)
SH5-07 (SH-5-07)

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
STAT

>  <Form> (2,490)
free base

>  <CAS> (2,490)
1456632-41-9

>  <URL> (2,490)
http://selleckchem.com/products/sh5-07.html

$$$$
S7743-CCT196969.cdx
csChFnd80/04092413262D

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Raf,Src

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free base

>  <CAS> (2,491)
1163719-56-9

>  <URL> (2,491)
http://selleckchem.com/products/cct196969.html

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AMD3465.cdx
csChFnd80/04092413262D

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>  <Formula> (2,492)
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>  <Name> (2,492)
AMD3465 hexahydrobromide

>  <Synonyms> (2,492)
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CXCR

>  <Form> (2,492)
HBr

>  <CAS> (2,492)
185991-07-5, 185991-24-6 (free base)

>  <URL> (2,492)
http://selleckchem.com/products/amd3465.html

$$$$
LY2857785.cdx
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CDK

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free base

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1619903-54-6

>  <URL> (2,493)
http://selleckchem.com/products/ly2857785.html

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free base

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300817-68-9

>  <URL> (2,494)
http://selleckchem.com/products/bh3i-1.html

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free base

>  <CAS> (2,495)
383150-41-2

>  <URL> (2,495)
http://selleckchem.com/products/jte-013.html

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>  <Synonyms> (2,496)
N/A

>  <Target> (2,496)
FLT3

>  <Form> (2,496)
Free Base

>  <CAS> (2,496)
1370256-78-2

>  <URL> (2,496)
http://www.selleck.cn/products/sklb4771-flt3-in1.html

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3305

>  <Formula> (2,497)
C14H14N4O3

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>  <Cat> (2,497)
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>  <Name> (2,497)
Avadomide (CC-122)

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (2,497)
Free Base

>  <CAS> (2,497)
1015474-32-4

>  <URL> (2,497)
http://selleckchem.com/products/cc-122.html

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>  <Formula> (2,498)
C27H24F5N5O3

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>  <Cat> (2,498)
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>  <Name> (2,498)
BAY 1217389

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
MPS1

>  <Form> (2,498)
free base

>  <CAS> (2,498)
1554458-53-5

>  <URL> (2,498)
http://selleckchem.com/products/bay-1217389.html

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>  <Name> (2,499)
Thiomyristoyl

>  <Synonyms> (2,499)
TM

>  <Target> (2,499)
Sirtuin

>  <Form> (2,499)
free base

>  <CAS> (2,499)
1429749-41-6

>  <URL> (2,499)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/04092413262D

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>  <Formula> (2,500)
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>  <MolWeight> (2,500)
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>  <Cat> (2,500)
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Naquotinib(ASP8273)

>  <Synonyms> (2,500)
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>  <Target> (2,500)
EGFR

>  <Form> (2,500)
free base

>  <CAS> (2,500)
1448232-80-1

>  <URL> (2,500)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/04092413262D

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>  <Formula> (2,501)
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>  <MolWeight> (2,501)
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>  <Cat> (2,501)
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>  <Name> (2,501)
LXR-623 (WAY-252623)

>  <Synonyms> (2,501)
N/A

>  <Target> (2,501)
Liver X Receptor

>  <Form> (2,501)
free base

>  <CAS> (2,501)
875787-07-8

>  <URL> (2,501)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
LDC4297 (LDC044297).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,502)
3310

>  <Formula> (2,502)
C23H28N8O

>  <MolWeight> (2,502)
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>  <Cat> (2,502)
S7992

>  <Name> (2,502)
LDC4297 (LDC044297)

>  <Synonyms> (2,502)
N/A

>  <Target> (2,502)
CDK

>  <Form> (2,502)
free base

>  <CAS> (2,502)
1453834-21-3

>  <URL> (2,502)
http://selleckchem.com/products/ldc4297-ldc044297.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,503)
3311

>  <Formula> (2,503)
C25H23ClN6O3

>  <MolWeight> (2,503)
490.94152

>  <Cat> (2,503)
S8166

>  <Name> (2,503)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (2,503)
GS-4059

>  <Target> (2,503)
BTK

>  <Form> (2,503)
hydrochloride

>  <CAS> (2,503)
1439901-97-9

>  <URL> (2,503)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,504)
3312

>  <Formula> (2,504)
C26H22N2O2

>  <MolWeight> (2,504)
394.46508

>  <Cat> (2,504)
S8460

>  <Name> (2,504)
Salermide

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Sirtuin

>  <Form> (2,504)
free base

>  <CAS> (2,504)
1105698-15-4

>  <URL> (2,504)
http://selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,505)
3313

>  <Formula> (2,505)
C19H15N3O2

>  <MolWeight> (2,505)
317.3413

>  <Cat> (2,505)
S7954

>  <Name> (2,505)
CP21R7 (CP21)

>  <Synonyms> (2,505)
N/A

>  <Target> (2,505)
GSK-3,Wnt/beta-catenin

>  <Form> (2,505)
free base

>  <CAS> (2,505)
125314-13-8

>  <URL> (2,505)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
YC-1.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,506)
3314

>  <Formula> (2,506)
C19H16N2O2

>  <MolWeight> (2,506)
304.34254

>  <Cat> (2,506)
S7958

>  <Name> (2,506)
Lificiguat (YC-1)

>  <Synonyms> (2,506)
N/A

>  <Target> (2,506)
Guanylate Cyclase,HIF

>  <Form> (2,506)
free base

>  <CAS> (2,506)
170632-47-0

>  <URL> (2,506)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,507)
3316

>  <Formula> (2,507)
C22H19F2N3O4S

>  <MolWeight> (2,507)
459.4657664

>  <Cat> (2,507)
S8400

>  <Name> (2,507)
Mivebresib (ABBV-075)

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (2,507)
free base

>  <CAS> (2,507)
1445993-26-9

>  <URL> (2,507)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,508)
3317

>  <Formula> (2,508)
C24H26ClN5O3

>  <MolWeight> (2,508)
467.94794

>  <Cat> (2,508)
S8464

>  <Name> (2,508)
Citarinostat (ACY-241)

>  <Synonyms> (2,508)
HDAC-IN-2

>  <Target> (2,508)
HDAC

>  <Form> (2,508)
free base

>  <CAS> (2,508)
1316215-12-9

>  <URL> (2,508)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
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A   23
xH2O
M  END
>  <Mol_ID> (2,509)
3318

>  <Formula> (2,509)
C14H18ClN3O3RS

>  <MolWeight> (2,509)
343.82902

>  <Cat> (2,509)
S8208

>  <Name> (2,509)
Hydroxyfasudil (HA-1100) HCl

>  <Synonyms> (2,509)
N/A

>  <Target> (2,509)
ROCK

>  <Form> (2,509)
hydrochloride

>  <CAS> (2,509)
155558-32-0 (HCl salt)

>  <URL> (2,509)
http://selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$

csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 17  4  2  0  0  0  0
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M  END
>  <Mol_ID> (2,510)
3319

>  <Formula> (2,510)
C21H18F3N5O

>  <MolWeight> (2,510)
413.3957296

>  <Cat> (2,510)
S2931

>  <Name> (2,510)
Aurora Kinase Inhibitor III

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Aurora Kinase

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
879127-16-9

>  <URL> (2,510)
http://www.selleck.cn/products/aurora-kinase-inhibitor-iii.html

$$$$
E7449.cdx
csChFnd80/04092413262D

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704869-38-5

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M  END
>  <Mol_ID> (2,515)
3324

>  <Formula> (2,515)
C24H21N5O4

>  <MolWeight> (2,515)
443.45464

>  <Cat> (2,515)
S8443

>  <Name> (2,515)
MK-8617

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
HIF

>  <Form> (2,515)
free base

>  <CAS> (2,515)
1187990-87-9

>  <URL> (2,515)
http://selleckchem.com/products/mk-8617.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,516)
3325

>  <Formula> (2,516)
C26H31ClN6O2

>  <MolWeight> (2,516)
495.01634

>  <Cat> (2,516)
S7824

>  <Name> (2,516)
Nazartinib (EGF816)

>  <Synonyms> (2,516)
NVS-816

>  <Target> (2,516)
EGFR

>  <Form> (2,516)
free base

>  <CAS> (2,516)
1508250-71-2

>  <URL> (2,516)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,517)
3326

>  <Formula> (2,517)
C22H17N3O

>  <MolWeight> (2,517)
339.38988

>  <Cat> (2,517)
S8434

>  <Name> (2,517)
B02

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
DNA/RNA Synthesis

>  <Form> (2,517)
free base

>  <CAS> (2,517)
1290541-46-6

>  <URL> (2,517)
http://selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,518)
3327

>  <Formula> (2,518)
C23H26Cl2N2O2S

>  <MolWeight> (2,518)
465.43574

>  <Cat> (2,518)
S7648

>  <Name> (2,518)
OTS964

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (2,518)
dihydrochloride

>  <CAS> (2,518)
1338545-07-5

>  <URL> (2,518)
http://selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,519)
3328

>  <Formula> (2,519)
C21H24ClF3N6O2

>  <MolWeight> (2,519)
484.9024696

>  <Cat> (2,519)
S8490

>  <Name> (2,519)
Tanzisertib(CC-930)

>  <Synonyms> (2,519)
JNK-930, JNKI-1

>  <Target> (2,519)
JNK

>  <Form> (2,519)
hydrochloride

>  <CAS> (2,519)
899805-25-5(freebase)

>  <URL> (2,519)
http://selleckchem.com/products/cc-930.html

$$$$
PD-166866.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,520)
3329

>  <Formula> (2,520)
C20H24N6O3

>  <MolWeight> (2,520)
396.44296

>  <Cat> (2,520)
S8493

>  <Name> (2,520)
PD-166866 (PD166866)

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
FGFR

>  <Form> (2,520)
free base

>  <CAS> (2,520)
192705-79-6

>  <URL> (2,520)
http://selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,521)
3330

>  <Formula> (2,521)
C18H12N4O3

>  <MolWeight> (2,521)
332.31288

>  <Cat> (2,521)
S8426

>  <Name> (2,521)
10074-G5

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
Myc

>  <Form> (2,521)
free base

>  <CAS> (2,521)
413611-93-5

>  <URL> (2,521)
http://selleckchem.com/products/10074-g5.html

$$$$
BLU-554.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,522)
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>  <Formula> (2,522)
C24H24Cl2N4O4

>  <MolWeight> (2,522)
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>  <Cat> (2,522)
S8503

>  <Name> (2,522)
Fisogatinib (BLU-554)

>  <Synonyms> (2,522)
N/A

>  <Target> (2,522)
FGFR

>  <Form> (2,522)
free base

>  <CAS> (2,522)
1707289-21-1

>  <URL> (2,522)
http://selleckchem.com/products/blu-554.html

$$$$
LF3.cdx
csChFnd80/04092413262D

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>  <Formula> (2,523)
C20H24N4O2S2

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416.56016

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S8474

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LF3

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N/A

>  <Target> (2,523)
Wnt/beta-catenin

>  <Form> (2,523)
free base

>  <CAS> (2,523)
664969-54-4

>  <URL> (2,523)
http://selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,524)
3333

>  <Formula> (2,524)
C20H24F3N3O2

>  <MolWeight> (2,524)
395.4186696

>  <Cat> (2,524)
S8363

>  <Name> (2,524)
NMS-P118

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
PARP

>  <Form> (2,524)
free base

>  <CAS> (2,524)
1262417-51-5

>  <URL> (2,524)
http://selleckchem.com/products/nms-p118.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,525)
3334

>  <Formula> (2,525)
C24H27NO5S

>  <MolWeight> (2,525)
441.53988

>  <Cat> (2,525)
S8432

>  <Name> (2,525)
Troglitazone (CS-045)

>  <Synonyms> (2,525)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (2,525)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (2,525)
free base

>  <CAS> (2,525)
97322-87-7

>  <URL> (2,525)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK6853.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,526)
3335

>  <Formula> (2,526)
C22H27N5O3

>  <MolWeight> (2,526)
409.48148

>  <Cat> (2,526)
S8265

>  <Name> (2,526)
GSK6853

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
Epigenetic Reader Domain

>  <Form> (2,526)
free base

>  <CAS> (2,526)
1910124-24-1

>  <URL> (2,526)
http://selleckchem.com/products/gsk6853.html

$$$$
GSK180736A.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,527)
3336

>  <Formula> (2,527)
C19H16FN5O2

>  <MolWeight> (2,527)
365.3610432

>  <Cat> (2,527)
S8489

>  <Name> (2,527)
GSK180736A (GSK180736)

>  <Synonyms> (2,527)
N/A

>  <Target> (2,527)
GRK

>  <Form> (2,527)
free base

>  <CAS> (2,527)
817194-38-0

>  <URL> (2,527)
http://selleckchem.com/products/gsk180736a.html

$$$$
GSK2256098.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,528)
3337

>  <Formula> (2,528)
C20H23ClN6O2

>  <MolWeight> (2,528)
414.88862

>  <Cat> (2,528)
S8523

>  <Name> (2,528)
GSK2256098

>  <Synonyms> (2,528)
GTPL7939

>  <Target> (2,528)
Apoptosis related,FAK

>  <Form> (2,528)
free base

>  <CAS> (2,528)
1224887-10-8

>  <URL> (2,528)
http://selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,529)
3338

>  <Formula> (2,529)
C31H32ClN5O2S2

>  <MolWeight> (2,529)
606.20108

>  <Cat> (2,529)
S8481

>  <Name> (2,529)
SRT3025 HCl

>  <Synonyms> (2,529)
N/A

>  <Target> (2,529)
Sirtuin

>  <Form> (2,529)
hydrochloride

>  <CAS> (2,529)
2070015-26-6

>  <URL> (2,529)
http://selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,530)
3339

>  <Formula> (2,530)
C17H15N5O3S

>  <MolWeight> (2,530)
369.3977

>  <Cat> (2,530)
S8496

>  <Name> (2,530)
EED226

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (2,530)
free base

>  <CAS> (2,530)
2083627-02-3

>  <URL> (2,530)
http://selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,531)
3340

>  <Formula> (2,531)
C18H26Cl2N6O

>  <MolWeight> (2,531)
413.34464

>  <Cat> (2,531)
S7738

>  <Name> (2,531)
PRT-060318 2HCl

>  <Synonyms> (2,531)
PRT318

>  <Target> (2,531)
Syk

>  <Form> (2,531)
Dihydrochloride

>  <CAS> (2,531)
1194961-19-7 (free base)

>  <URL> (2,531)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,532)
3341

>  <Formula> (2,532)
C28H41Cl3N6O2

>  <MolWeight> (2,532)
600.02314

>  <Cat> (2,532)
S8006

>  <Name> (2,532)
BIX 01294

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (2,532)
trihydrochloride

>  <CAS> (2,532)
1392399-03-9

>  <URL> (2,532)
http://selleckchem.com/products/bix-01294.html

$$$$
CFI-400945.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,533)
3342

>  <Formula> (2,533)
C33H34N4O3

>  <MolWeight> (2,533)
534.64806

>  <Cat> (2,533)
S7552

>  <Name> (2,533)
CFI-400945

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
PLK

>  <Form> (2,533)
free base

>  <CAS> (2,533)
1338806-73-7

>  <URL> (2,533)
http://selleckchem.com/products/cfi-400945.html

$$$$
BAY-876.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,534)
3343

>  <Formula> (2,534)
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>  <MolWeight> (2,534)
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>  <Cat> (2,534)
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>  <Name> (2,534)
BAY-876

>  <Synonyms> (2,534)
N/A

>  <Target> (2,534)
GLUT

>  <Form> (2,534)
free base

>  <CAS> (2,534)
1799753-84-6

>  <URL> (2,534)
http://selleckchem.com/products/bay-876.html

$$$$
YU238259.cdx
csChFnd80/04092413262D

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Adaptavir (DAPTA)

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D-Ala-peptide T-amide, peptide T

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CCR

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free base

>  <CAS> (2,537)
106362-34-9

>  <URL> (2,537)
http://selleckchem.com/products/dapta.html

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VLX1570

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DUB

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free base

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1431280-51-1

>  <URL> (2,538)
http://selleckchem.com/products/vlx1570.html

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S8397

>  <Name> (2,539)
Eltanexor (KPT-8602)

>  <Synonyms> (2,539)
ONO-7706£¬ATG-016

>  <Target> (2,539)
CRM1

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free base

>  <CAS> (2,539)
1642300-52-4

>  <URL> (2,539)
http://selleckchem.com/products/kpt-8602.html

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>  <Formula> (2,540)
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Trifluridine-Tipiracil Hydrochloride Mixture

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DNA/RNA Synthesis,Thymidylate Synthase

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hydrochloride

>  <CAS> (2,540)
733030-01-8

>  <URL> (2,540)
http://selleckchem.com/products/tas-102.html

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M  END
>  <Mol_ID> (2,541)
3351

>  <Formula> (2,541)
C22H29ClN4O3

>  <MolWeight> (2,541)
432.94366

>  <Cat> (2,541)
S8156

>  <Name> (2,541)
ARS-853 (ARS853)

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Apoptosis related,Ras

>  <Form> (2,541)
free base

>  <CAS> (2,541)
1629268-00-3

>  <URL> (2,541)
http://selleckchem.com/products/ars-853.html

$$$$
AZD5582.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,542)
3352

>  <Formula> (2,542)
C58H78N8O8

>  <MolWeight> (2,542)
1015.28872

>  <Cat> (2,542)
S7362

>  <Name> (2,542)
AZD5582

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
Apoptosis related,IAP

>  <Form> (2,542)
free base

>  <CAS> (2,542)
1258392-53-8

>  <URL> (2,542)
http://selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,543)
3353

>  <Formula> (2,543)
C18H24Cl2N6O

>  <MolWeight> (2,543)
411.32876

>  <Cat> (2,543)
S8366

>  <Name> (2,543)
CRT0066101 dihydrochloride

>  <Synonyms> (2,543)
CRT0066101 2HCl

>  <Target> (2,543)
PKD

>  <Form> (2,543)
dihydrochloride

>  <CAS> (2,543)
1883545-60-5

>  <URL> (2,543)
https://www.selleckchem.com/products/crt0066101-dihydrochloride.html

$$$$
LTURM34.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,544)
3354

>  <Formula> (2,544)
C24H18N2O3S

>  <MolWeight> (2,544)
414.47632

>  <Cat> (2,544)
S8427

>  <Name> (2,544)
LTURM34

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
DNA-PK

>  <Form> (2,544)
free base

>  <CAS> (2,544)
1879887-96-3

>  <URL> (2,544)
http://selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,545)
3355

>  <Formula> (2,545)
C20H30N4O11

>  <MolWeight> (2,545)
502.4724

>  <Cat> (2,545)
S7901

>  <Name> (2,545)
Ac-DEVD-CHO

>  <Synonyms> (2,545)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (2,545)
Caspase

>  <Form> (2,545)
free base

>  <CAS> (2,545)
169332-60-9

>  <URL> (2,545)
http://selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,546)
3356

>  <Formula> (2,546)
C17H17F2N5O3S

>  <MolWeight> (2,546)
409.4103864

>  <Cat> (2,546)
S8564

>  <Name> (2,546)
Verubecestat (MK-8931)

>  <Synonyms> (2,546)
N/A

>  <Target> (2,546)
BACE

>  <Form> (2,546)
free base

>  <CAS> (2,546)
1286770-55-5

>  <URL> (2,546)
http://selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,547)
3357

>  <Formula> (2,547)
C18H16Cl2N4

>  <MolWeight> (2,547)
359.25244

>  <Cat> (2,547)
S7983

>  <Name> (2,547)
A-196

>  <Synonyms> (2,547)
N/A

>  <Target> (2,547)
Histone Methyltransferase,SETD

>  <Form> (2,547)
free base

>  <CAS> (2,547)
1982372-88-2

>  <URL> (2,547)
http://selleckchem.com/products/a-196.html

$$$$
AD80.cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,548)
3358

>  <Formula> (2,548)
C22H19F4N7O

>  <MolWeight> (2,548)
473.4261728

>  <Cat> (2,548)
S8518

>  <Name> (2,548)
AD80

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
c-RET,S6 Kinase,Src

>  <Form> (2,548)
free base

>  <CAS> (2,548)
1384071-99-1

>  <URL> (2,548)
http://selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,549)
3359

>  <Formula> (2,549)
C19H24N2O2

>  <MolWeight> (2,549)
312.40606

>  <Cat> (2,549)
S8340

>  <Name> (2,549)
SGC2085

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
Histone Methyltransferase,PRMT

>  <Form> (2,549)
free base

>  <CAS> (2,549)
1821908-48-8

>  <URL> (2,549)
http://selleckchem.com/products/sgc2085.html

$$$$
AUNP-12.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,550)
3360

>  <Formula> (2,550)
C142H226N40O48

>  <MolWeight> (2,550)
3261.55304

>  <Cat> (2,550)
S8549

>  <Name> (2,550)
AUNP-12

>  <Synonyms> (2,550)
Aur-012, Aurigene-012, Aurigene NP-12

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PD-1/PD-L1

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1353563-85-5

>  <URL> (2,550)
http://selleckchem.com/products/aunp-12.html

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Axl,c-Met,Mertk,Tyro3

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free base

>  <CAS> (2,551)
1437321-24-8

>  <URL> (2,551)
http://selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
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PI3K

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1282514-88-8

>  <URL> (2,552)
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DPP

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free base

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1226781-44-7

>  <URL> (2,553)
http://selleckchem.com/products/omarigliptin-mk-3102.html

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1366002-50-7

>  <URL> (2,554)
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1883423-59-3

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1123837-84-2

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M  END
>  <Mol_ID> (2,559)
3369

>  <Formula> (2,559)
C22H39ClN2O6S

>  <MolWeight> (2,559)
495.07286

>  <Cat> (2,559)
S8594

>  <Name> (2,559)
Tirofiban Hydrochloride

>  <Synonyms> (2,559)
MK-383 Hydrochloride

>  <Target> (2,559)
Integrin

>  <Form> (2,559)
hydrochloride hydrate

>  <CAS> (2,559)
150915-40-5

>  <URL> (2,559)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,560)
3370

>  <Formula> (2,560)
C18H17NO5

>  <MolWeight> (2,560)
327.33128

>  <Cat> (2,560)
S8317

>  <Name> (2,560)
3BDO

>  <Synonyms> (2,560)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,560)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (2,560)
free base

>  <CAS> (2,560)
890405-51-3

>  <URL> (2,560)
http://selleckchem.com/products/3bdo.html

$$$$
A-317491.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,561)
3371

>  <Formula> (2,561)
C33H27NO8

>  <MolWeight> (2,561)
565.56938

>  <Cat> (2,561)
S8519

>  <Name> (2,561)
A-317491

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
P2 Receptor

>  <Form> (2,561)
free base

>  <CAS> (2,561)
475205-49-3

>  <URL> (2,561)
http://selleckchem.com/products/a-317491.html

$$$$
TPX-0005.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,562)
3372

>  <Formula> (2,562)
C18H18FN5O2

>  <MolWeight> (2,562)
355.3662232

>  <Cat> (2,562)
S8583

>  <Name> (2,562)
Repotrectinib (TPX-0005)

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
ALK,ROS1,Src,Trk receptor

>  <Form> (2,562)
free base

>  <CAS> (2,562)
1802220-02-5

>  <URL> (2,562)
http://selleckchem.com/products/tpx-0005.html

$$$$
GSK2982772.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,563)
3373

>  <Formula> (2,563)
C20H19N5O3

>  <MolWeight> (2,563)
377.39656

>  <Cat> (2,563)
S8484

>  <Name> (2,563)
GSK2982772

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
RIP kinase,TNF-alpha

>  <Form> (2,563)
free base

>  <CAS> (2,563)
1622848-92-3

>  <URL> (2,563)
http://selleckchem.com/products/gsk2982772.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,564)
3374

>  <Formula> (2,564)
C31H33N5O2S

>  <MolWeight> (2,564)
539.69102

>  <Cat> (2,564)
S8572

>  <Name> (2,564)
Amcasertib (BBI503)

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
Stemness kinase

>  <Form> (2,564)
free base

>  <CAS> (2,564)
1129403-56-0

>  <URL> (2,564)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,565)
3375

>  <Formula> (2,565)
C19H17NO5S

>  <MolWeight> (2,565)
371.40698

>  <Cat> (2,565)
S8589

>  <Name> (2,565)
SF2523

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (2,565)
free base

>  <CAS> (2,565)
1174428-47-7

>  <URL> (2,565)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,566)
3376

>  <Formula> (2,566)
C30H24N8O2

>  <MolWeight> (2,566)
528.56396

>  <Cat> (2,566)
S8330

>  <Name> (2,566)
Eganelisib (IPI-549)

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
PI3K

>  <Form> (2,566)
free base

>  <CAS> (2,566)
1693758-51-8

>  <URL> (2,566)
http://selleckchem.com/products/ipi-549.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/04092413262D

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78950-78-4

>  <URL> (2,567)
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hydrochloride

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1952251-28-3

>  <URL> (2,568)
http://selleckchem.com/products/tak-659.html

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HSP (HSP90)

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free base

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867164-40-7

>  <URL> (2,569)
http://selleckchem.com/products/trc051384.html

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1227962-62-0

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>  <Synonyms> (2,571)
N/A

>  <Target> (2,571)
Integrin

>  <Form> (2,571)
free base

>  <CAS> (2,571)
262438-43-7

>  <URL> (2,571)
http://selleckchem.com/products/atn-161.html

$$$$
Lys05.cdx
csChFnd80/04092413262D

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>  <Formula> (2,572)
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>  <Cat> (2,572)
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>  <Name> (2,572)
Lys05

>  <Synonyms> (2,572)
N/A

>  <Target> (2,572)
Autophagy

>  <Form> (2,572)
Trihydrochloride

>  <CAS> (2,572)
1391426-24-6

>  <URL> (2,572)
http://selleckchem.com/products/lys05.html

$$$$
PF-06273340.cdx
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>  <Name> (2,573)
PF-06273340

>  <Synonyms> (2,573)
N/A

>  <Target> (2,573)
Trk receptor

>  <Form> (2,573)
free base

>  <CAS> (2,573)
1402438-74-7

>  <URL> (2,573)
http://selleckchem.com/products/pf-06273340.html

$$$$
FX1.cdx
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>  <Formula> (2,574)
C14H9ClN2O4S2

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>  <Cat> (2,574)
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>  <Name> (2,574)
FX1

>  <Synonyms> (2,574)
N/A

>  <Target> (2,574)
Apoptosis related,Bcl-6

>  <Form> (2,574)
free base

>  <CAS> (2,574)
1426138-42-2

>  <URL> (2,574)
http://selleckchem.com/products/fx1.html

$$$$
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M  END
>  <Mol_ID> (2,575)
3386

>  <Formula> (2,575)
C22H28O7

>  <MolWeight> (2,575)
404.45352

>  <Cat> (2,575)
S8558

>  <Name> (2,575)
Tofogliflozin(CSG 452)

>  <Synonyms> (2,575)
N/A

>  <Target> (2,575)
SGLT

>  <Form> (2,575)
hydrate

>  <CAS> (2,575)
1201913-82-7

>  <URL> (2,575)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,576)
3387

>  <Formula> (2,576)
C19H17N3O2S2

>  <MolWeight> (2,576)
383.48718

>  <Cat> (2,576)
S8465

>  <Name> (2,576)
GSK'872 (GSK2399872A)

>  <Synonyms> (2,576)
N/A

>  <Target> (2,576)
RIP kinase

>  <Form> (2,576)
free base

>  <CAS> (2,576)
1346546-69-7

>  <URL> (2,576)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,577)
3388

>  <Formula> (2,577)
C19H17N5O3

>  <MolWeight> (2,577)
363.36998

>  <Cat> (2,577)
S8581

>  <Name> (2,577)
Serabelisib (TAK-117)

>  <Synonyms> (2,577)
INK-1117, MLN-1117

>  <Target> (2,577)
PI3K

>  <Form> (2,577)
free base

>  <CAS> (2,577)
1268454-23-4

>  <URL> (2,577)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,578)
3389

>  <Formula> (2,578)
C10H7NO3

>  <MolWeight> (2,578)
189.16748

>  <Cat> (2,578)
S8612

>  <Name> (2,578)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (2,578)
N/A

>  <Target> (2,578)
MCT

>  <Form> (2,578)
free base

>  <CAS> (2,578)
28166-41-8

>  <URL> (2,578)
http://selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,579)
3390

>  <Formula> (2,579)
C2HCl2NaO2

>  <MolWeight> (2,579)
150.92391

>  <Cat> (2,579)
S8615

>  <Name> (2,579)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,579)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (2,579)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (2,579)
sodium salt

>  <CAS> (2,579)
2156-56-1

>  <URL> (2,579)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/04092413262D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 31  9  1  1  0  0  0
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M  END
>  <Mol_ID> (2,580)
3391

>  <Formula> (2,580)
C33H44FN5O3

>  <MolWeight> (2,580)
577.7325632

>  <Cat> (2,580)
S8511

>  <Name> (2,580)
Belizatinib (TSR-011)

>  <Synonyms> (2,580)
N/A

>  <Target> (2,580)
ALK,Trk receptor

>  <Form> (2,580)
free base

>  <CAS> (2,580)
1357920-84-3

>  <URL> (2,580)
http://selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,581)
3392

>  <Formula> (2,581)
C15H14Cl3N3O4

>  <MolWeight> (2,581)
406.64836

>  <Cat> (2,581)
S8561

>  <Name> (2,581)
HJC0152

>  <Synonyms> (2,581)
N/A

>  <Target> (2,581)
STAT

>  <Form> (2,581)
hydrochloride

>  <CAS> (2,581)
1420290-99-8

>  <URL> (2,581)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/04092413262D

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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,582)
3393

>  <Formula> (2,582)
C14H11ClN6O3

>  <MolWeight> (2,582)
346.72854

>  <Cat> (2,582)
S8596

>  <Name> (2,582)
Autophinib

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Autophagy,PI3K

>  <Form> (2,582)
free base

>  <CAS> (2,582)
1644443-47-9

>  <URL> (2,582)
http://selleckchem.com/products/autophinib.html

$$$$
FIN56.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,583)
3394

>  <Formula> (2,583)
C25H31N3O5S2

>  <MolWeight> (2,583)
517.66074

>  <Cat> (2,583)
S8254

>  <Name> (2,583)
FIN56

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
Ferroptosis

>  <Form> (2,583)
free base

>  <CAS> (2,583)
1083162-61-1

>  <URL> (2,583)
http://selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/04092413262D

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http://selleckchem.com/products/lw-6.html

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CSF-1R,FGFR

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free base

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1802929-43-6

>  <URL> (2,585)
http://selleckchem.com/products/prn1371.html

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Dehydrogenase

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free base

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1644545-52-7

>  <URL> (2,586)
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1191911-26-8

>  <URL> (2,587)
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Axl,FLT3

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free base

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1254053-43-4

>  <URL> (2,589)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
NCT-503.cdx
csChFnd80/04092413262D

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Dehydrogenase

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free base

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1916571-90-8

>  <URL> (2,590)
http://selleckchem.com/products/nct-503.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/04092413262D

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HDAC

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free base

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1616493-44-7

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http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
Azoramide.cdx
csChFnd80/04092413262D

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PERK

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932986-18-0

>  <URL> (2,592)
http://selleckchem.com/products/azoramide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,593)
3404

>  <Formula> (2,593)
C21H21FO5S

>  <MolWeight> (2,593)
404.4518432

>  <Cat> (2,593)
S8637

>  <Name> (2,593)
Ipragliflozin (ASP1941)

>  <Synonyms> (2,593)
N/A

>  <Target> (2,593)
SGLT

>  <Form> (2,593)
free base

>  <CAS> (2,593)
761423-87-4

>  <URL> (2,593)
http://selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
3-TYP.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,594)
3405

>  <Formula> (2,594)
C7H6N4

>  <MolWeight> (2,594)
146.14934

>  <Cat> (2,594)
S8628

>  <Name> (2,594)
3-TYP

>  <Synonyms> (2,594)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (2,594)
Sirtuin

>  <Form> (2,594)
free base

>  <CAS> (2,594)
120241-79-4

>  <URL> (2,594)
http://selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,595)
3406

>  <Formula> (2,595)
C22H21Cl2N3O3

>  <MolWeight> (2,595)
446.32644

>  <Cat> (2,595)
S8494

>  <Name> (2,595)
PF-06726304

>  <Synonyms> (2,595)
PF-6726304

>  <Target> (2,595)
EZH1/2,Histone Methyltransferase

>  <Form> (2,595)
free base

>  <CAS> (2,595)
1616287-82-1

>  <URL> (2,595)
http://selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,596)
3407

>  <Formula> (2,596)
C24H27N3O2

>  <MolWeight> (2,596)
389.49008

>  <Cat> (2,596)
S8420

>  <Name> (2,596)
R-IMPP

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
PCSK9

>  <Form> (2,596)
free base

>  <CAS> (2,596)
2133832-83-2

>  <URL> (2,596)
http://selleckchem.com/products/r-impp.html

$$$$
ROC-325.cdx
csChFnd80/04092413262D

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ROC-325

>  <Synonyms> (2,597)
N/A

>  <Target> (2,597)
Autophagy

>  <Form> (2,597)
free base

>  <CAS> (2,597)
1859141-26-6

>  <URL> (2,597)
http://selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/04092413262D

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>  <Formula> (2,598)
C20H14ClN3O2

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363.79706

>  <Cat> (2,598)
S8632

>  <Name> (2,598)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,598)
N/A

>  <Target> (2,598)
Apoptosis related,Chk

>  <Form> (2,598)
free base

>  <CAS> (2,598)
516480-79-8

>  <URL> (2,598)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/04092413262D

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3410

>  <Formula> (2,599)
C22H27N7O2S

>  <MolWeight> (2,599)
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>  <Cat> (2,599)
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>  <Name> (2,599)
Temuterkib (LY3214996)

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
ERK

>  <Form> (2,599)
free base

>  <CAS> (2,599)
1951483-29-6

>  <URL> (2,599)
http://selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/04092413262D

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>  <Formula> (2,600)
C16H12FN5O

>  <MolWeight> (2,600)
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>  <Cat> (2,600)
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>  <Name> (2,600)
A2AR antagonist 1

>  <Synonyms> (2,600)
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>  <Target> (2,600)
Adenosine Receptor

>  <Form> (2,600)
free base

>  <CAS> (2,600)
443103-97-7

>  <URL> (2,600)
http://selleckchem.com/products/a2ar-antagonist-1.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/04092413262D

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3413

>  <Formula> (2,601)
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>  <MolWeight> (2,601)
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>  <Cat> (2,601)
S3631

>  <Name> (2,601)
(S)-Methylisothiourea sulfate

>  <Synonyms> (2,601)
N/A

>  <Target> (2,601)
ROS

>  <Form> (2,601)
sulfate

>  <CAS> (2,601)
867-44-7

>  <URL> (2,601)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/04092413262D

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 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
3414

>  <Formula> (2,602)
C20H18N4O2S2

>  <MolWeight> (2,602)
410.51252

>  <Cat> (2,602)
S8588

>  <Name> (2,602)
ACSS2 inhibitor

>  <Synonyms> (2,602)
N/A

>  <Target> (2,602)
ACSS2,RSV

>  <Form> (2,602)
free base

>  <CAS> (2,602)
508186-14-9

>  <URL> (2,602)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/04092413262D

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    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
3415

>  <Formula> (2,603)
C3H17Na2O11P

>  <MolWeight> (2,603)
306.113781

>  <Cat> (2,603)
S3620

>  <Name> (2,603)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (2,603)
N/A

>  <Target> (2,603)
phosphatase

>  <Form> (2,603)
sodium salt hydrate

>  <CAS> (2,603)
13408-09-8

>  <URL> (2,603)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/04092413262D

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 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,604)
3416

>  <Formula> (2,604)
C19H16ClNO3

>  <MolWeight> (2,604)
341.78824

>  <Cat> (2,604)
S8335

>  <Name> (2,604)
PF-06409577

>  <Synonyms> (2,604)
N/A

>  <Target> (2,604)
AMPK

>  <Form> (2,604)
free base

>  <CAS> (2,604)
1467057-23-3

>  <URL> (2,604)
http://selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/04092413262D

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    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,605)
3417

>  <Formula> (2,605)
C23H21ClN2O3

>  <MolWeight> (2,605)
408.87744

>  <Cat> (2,605)
S8469

>  <Name> (2,605)
CCG-203971

>  <Synonyms> (2,605)
N/A

>  <Target> (2,605)
Rho

>  <Form> (2,605)
free base

>  <CAS> (2,605)
1443437-74-8

>  <URL> (2,605)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,606)
3418

>  <Formula> (2,606)
C14H21NO3S

>  <MolWeight> (2,606)
283.38644

>  <Cat> (2,606)
S8640

>  <Name> (2,606)
Reparixin (Repertaxin)

>  <Synonyms> (2,606)
DF 1681Y

>  <Target> (2,606)
CXCR

>  <Form> (2,606)
free base

>  <CAS> (2,606)
266359-83-5

>  <URL> (2,606)
http://selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/04092413262D

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 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,607)
3419

>  <Formula> (2,607)
C18H19NO2S2

>  <MolWeight> (2,607)
345.47896

>  <Cat> (2,607)
S8616

>  <Name> (2,607)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,607)
PKM2-IN-1

>  <Target> (2,607)
PKM

>  <Form> (2,607)
free base

>  <CAS> (2,607)
94164-88-2

>  <URL> (2,607)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
MKC-3946.cdx
csChFnd80/04092413262D

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  6 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,608)
3423

>  <Formula> (2,608)
C21H20N2O3S

>  <MolWeight> (2,608)
380.4601

>  <Cat> (2,608)
S8286

>  <Name> (2,608)
MKC-3946

>  <Synonyms> (2,608)
N/A

>  <Target> (2,608)
IRE1

>  <Form> (2,608)
free base

>  <CAS> (2,608)
1093119-54-0

>  <URL> (2,608)
http://selleckchem.com/products/mkc-3946.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,609)
3425

>  <Formula> (2,609)
C19H23Cl2N5O2

>  <MolWeight> (2,609)
424.32422

>  <Cat> (2,609)
S3662

>  <Name> (2,609)
Pirenzepine dihydrochloride

>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
AChR

>  <Form> (2,609)
dihydrochloride

>  <CAS> (2,609)
29868-97-1

>  <URL> (2,609)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  9  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,610)
3426

>  <Formula> (2,610)
C5H9Cl2N3O2

>  <MolWeight> (2,610)
214.04986

>  <Cat> (2,610)
S3669

>  <Name> (2,610)
Carmustine

>  <Synonyms> (2,610)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (2,610)
DNA/RNA Synthesis

>  <Form> (2,610)
free base

>  <CAS> (2,610)
154-93-8

>  <URL> (2,610)
http://selleckchem.com/products/carmustine.html

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/04092413262D

 48 50  0  0  0  0  0  0  0  0999 V2000
    9.7442    7.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7442    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9562    5.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1707    7.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5013    5.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,611)
3427

>  <Formula> (2,611)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (2,611)
864.2865126

>  <Cat> (2,611)
S3737

>  <Name> (2,611)
Cangrelor Tetrasodium

>  <Synonyms> (2,611)
AR-C69931MX

>  <Target> (2,611)
P2 Receptor

>  <Form> (2,611)
tetrasodium salt

>  <CAS> (2,611)
163706-36-3

>  <URL> (2,611)
http://selleckchem.com/products/cangrelor-tetrasodium.html

$$$$
S3721 Bilastine.cdx
csChFnd80/04092413262D

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   17.8626    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,612)
3428

>  <Formula> (2,612)
C28H37N3O3

>  <MolWeight> (2,612)
463.61168

>  <Cat> (2,612)
S3721

>  <Name> (2,612)
Bilastine

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
Histamine Receptor

>  <Form> (2,612)
free base

>  <CAS> (2,612)
202189-78-4

>  <URL> (2,612)
http://selleckchem.com/products/bilastine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,613)
3429

>  <Formula> (2,613)
C12H8ClI

>  <MolWeight> (2,613)
314.54939

>  <Cat> (2,613)
S8639

>  <Name> (2,613)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (2,613)
chloride

>  <CAS> (2,613)
4673-26-1

>  <URL> (2,613)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,614)
3430

>  <Formula> (2,614)
C33H45Cl4N3O2

>  <MolWeight> (2,614)
657.5413

>  <Cat> (2,614)
S8597

>  <Name> (2,614)
LYN-1604

>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
Autophagy,ULK

>  <Form> (2,614)
dihydrochloride

>  <CAS> (2,614)
2088939-99-3

>  <URL> (2,614)
http://selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,615)
3431

>  <Formula> (2,615)
C24H25FN6O2

>  <MolWeight> (2,615)
448.4927032

>  <Cat> (2,615)
S8644

>  <Name> (2,615)
GNF-6231

>  <Synonyms> (2,615)
N/A

>  <Target> (2,615)
PORCN

>  <Form> (2,615)
free base

>  <CAS> (2,615)
1243245-18-2

>  <URL> (2,615)
http://selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/04092413262D

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HDAC

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free base

>  <CAS> (2,616)
1375465-91-0

>  <URL> (2,616)
http://selleckchem.com/products/acy-738.html

$$$$
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>  <Mol_ID> (2,617)
3434

>  <Formula> (2,617)
C26H35F3O6

>  <MolWeight> (2,617)
500.5477096

>  <Cat> (2,617)
S3738

>  <Name> (2,617)
Travoprost

>  <Synonyms> (2,617)
Travoprostum

>  <Target> (2,617)
Prostaglandin Receptor

>  <Form> (2,617)
free base

>  <CAS> (2,617)
157283-68-6

>  <URL> (2,617)
http://selleckchem.com/products/travoprost.html

$$$$
EAD1.cdx
csChFnd80/04092413262D

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>  <Formula> (2,618)
C26H28Cl2F3N7O2

>  <MolWeight> (2,618)
598.4474296

>  <Cat> (2,618)
S8576

>  <Name> (2,618)
EAD1

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
Autophagy

>  <Form> (2,618)
Trifluoroacetate

>  <CAS> (2,618)
2320427-95-8

>  <URL> (2,618)
http://selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/04092413262D

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3436

>  <Formula> (2,619)
C19H22N6S

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366.48318

>  <Cat> (2,619)
S8580

>  <Name> (2,619)
COTI-2

>  <Synonyms> (2,619)
N/A

>  <Target> (2,619)
p53

>  <Form> (2,619)
free base

>  <CAS> (2,619)
1039455-84-9

>  <URL> (2,619)
http://selleckchem.com/products/coti-2.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/04092413262D

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?0.5Ca2+?
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>  <Mol_ID> (2,620)
3437

>  <Formula> (2,620)
C5H10NO4RS-

>  <MolWeight> (2,620)
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>  <Cat> (2,620)
S3748

>  <Name> (2,620)
Acamprosate Calcium

>  <Synonyms> (2,620)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (2,620)
GABA Receptor

>  <Form> (2,620)
calcium salt

>  <CAS> (2,620)
77337-73-6

>  <URL> (2,620)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
FM-381.cdx
csChFnd80/04092413262D

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JAK

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free base

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2226521-65-7

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http://selleckchem.com/products/fm-381.html

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IL Receptor,IRAK,TLR

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>  <URL> (2,622)
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EOS200271

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IDO/TDO

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free base

>  <CAS> (2,623)
198474-05-4

>  <URL> (2,623)
http://selleckchem.com/products/pf-06840003.html

$$$$
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>  <Cat> (2,624)
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>  <Name> (2,624)
Pemrametostat (GSK3326595)

>  <Synonyms> (2,624)
EPZ015938

>  <Target> (2,624)
Histone Methyltransferase,PRMT

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>  <CAS> (2,624)
1616392-22-3

>  <URL> (2,624)
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Adenosine Dialdehyde (ADOX)

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N/A

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SAM MTase,Transferase

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free base

>  <CAS> (2,625)
34240-05-6

>  <URL> (2,625)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

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iCRT3.cdx
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iCRT3

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Wnt/beta-catenin

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free base

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901751-47-1

>  <URL> (2,626)
http://selleckchem.com/products/icrt3.html

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STAT

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free base

>  <CAS> (2,627)
432001-19-9

>  <URL> (2,627)
http://selleckchem.com/products/c188-9.html

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csChFnd80/04092413262D

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PFKFB

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free base

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18550-98-6

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http://selleckchem.com/products/3po.html

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csChFnd80/04092413262D

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free base

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1453-58-3

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http://selleckchem.com/products/3-methylpyrazole.html

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>  <Name> (2,630)
OSS_128167

>  <Synonyms> (2,630)
SIRT6-IN-1

>  <Target> (2,630)
HBV,Sirtuin

>  <Form> (2,630)
free base

>  <CAS> (2,630)
887686-02-4

>  <URL> (2,630)
http://selleckchem.com/products/oss-128167.html

$$$$
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csChFnd80/04092413262D

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>  <Mol_ID> (2,631)
3452

>  <Formula> (2,631)
C6H18O24P6

>  <MolWeight> (2,631)
660.035286

>  <Cat> (2,631)
S3793

>  <Name> (2,631)
Phytic acid

>  <Synonyms> (2,631)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (2,631)
Xanthine Oxidase

>  <Form> (2,631)
free base

>  <CAS> (2,631)
83-86-3

>  <URL> (2,631)
http://selleckchem.com/products/phytic-acid.html

$$$$
H3B-6527.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,632)
3454

>  <Formula> (2,632)
C29H34Cl2N8O4

>  <MolWeight> (2,632)
629.53746

>  <Cat> (2,632)
S8675

>  <Name> (2,632)
H3B-6527

>  <Synonyms> (2,632)
N/A

>  <Target> (2,632)
FGFR

>  <Form> (2,632)
free base

>  <CAS> (2,632)
1702259-66-2

>  <URL> (2,632)
http://selleckchem.com/products/h3b-6527.html

$$$$
S3681.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,633)
3456

>  <Formula> (2,633)
C31H52O3

>  <MolWeight> (2,633)
472.74278

>  <Cat> (2,633)
S3681

>  <Name> (2,633)
Vitamin E Acetate

>  <Synonyms> (2,633)
Tocopherol acetate

>  <Target> (2,633)
Vitamin

>  <Form> (2,633)
free base

>  <CAS> (2,633)
58-95-7

>  <URL> (2,633)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,634)
3458

>  <Formula> (2,634)
C6H14ClNO2S

>  <MolWeight> (2,634)
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>  <Cat> (2,634)
S4811

>  <Name> (2,634)
VitaMin U

>  <Synonyms> (2,634)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (2,634)
Vitamin

>  <Form> (2,634)
chloride

>  <CAS> (2,634)
3493-12-7

>  <URL> (2,634)
http://selleckchem.com/products/vitamin-u.html

$$$$
S5144 Neferine.cdx
csChFnd80/04092413262D

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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,635)
3464

>  <Formula> (2,635)
C38H44N2O6

>  <MolWeight> (2,635)
624.76576

>  <Cat> (2,635)
S5144

>  <Name> (2,635)
Neferine

>  <Synonyms> (2,635)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,635)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (2,635)
free base

>  <CAS> (2,635)
2292-16-2

>  <URL> (2,635)
http://selleckchem.com/products/neferine.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0594    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,636)
3469

>  <Formula> (2,636)
C14H8O4

>  <MolWeight> (2,636)
240.21092

>  <Cat> (2,636)
S5169

>  <Name> (2,636)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,636)
Anthraflavic acid, Anthraflavin

>  <Target> (2,636)
P450 (e.g. CYP17)

>  <Form> (2,636)
free base

>  <CAS> (2,636)
84-60-6

>  <URL> (2,636)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
Takinib.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,637)
3470

>  <Formula> (2,637)
C18H18N4O2

>  <MolWeight> (2,637)
322.36112

>  <Cat> (2,637)
S8663

>  <Name> (2,637)
Takinib (EDHS-206)

>  <Synonyms> (2,637)
EDHS-206

>  <Target> (2,637)
Apoptosis related,IRAK,TAK1

>  <Form> (2,637)
free base

>  <CAS> (2,637)
1111556-37-6

>  <URL> (2,637)
http://selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
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 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
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 11 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
3471

>  <Formula> (2,638)
C23H27N3O5S2

>  <MolWeight> (2,638)
489.60758

>  <Cat> (2,638)
S8661

>  <Name> (2,638)
CA3 (CIL56)

>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (2,638)
free base

>  <CAS> (2,638)
300802-28-2

>  <URL> (2,638)
http://selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1909    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4255    5.8526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,639)
3472

>  <Formula> (2,639)
C19H12F5N5

>  <MolWeight> (2,639)
405.324096

>  <Cat> (2,639)
S8662

>  <Name> (2,639)
PTC-028

>  <Synonyms> (2,639)
N/A

>  <Target> (2,639)
BMI-1

>  <Form> (2,639)
free base

>  <CAS> (2,639)
1782970-28-8

>  <URL> (2,639)
http://selleckchem.com/products/ptc-028.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/04092413262D

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    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,640)
3474

>  <Formula> (2,640)
C3H9NO3S

>  <MolWeight> (2,640)
139.17346

>  <Cat> (2,640)
S5131

>  <Name> (2,640)
Homotaurine

>  <Synonyms> (2,640)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (2,640)
GABA Receptor

>  <Form> (2,640)
free base

>  <CAS> (2,640)
3687-18-1

>  <URL> (2,640)
http://selleckchem.com/products/homotaurine.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/04092413262D

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 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,641)
3477

>  <Formula> (2,641)
C29H35N7O

>  <MolWeight> (2,641)
497.6345

>  <Cat> (2,641)
S8557

>  <Name> (2,641)
IDO inhibitor 1

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
IDO/TDO

>  <Form> (2,641)
free base

>  <CAS> (2,641)
1668565-74-9

>  <URL> (2,641)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
LLY-283.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,642)
3486

>  <Formula> (2,642)
C17H18N4O4

>  <MolWeight> (2,642)
342.34922

>  <Cat> (2,642)
S8479

>  <Name> (2,642)
LLY-284

>  <Synonyms> (2,642)
N/A

>  <Target> (2,642)
PRMT

>  <Form> (2,642)
free base

>  <CAS> (2,642)
2226515-75-7

>  <URL> (2,642)
https://www.selleckchem.com/products/lly-284.html

$$$$
IPI-3063.cdx
csChFnd80/04092413262D

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 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (2,643)
3487

>  <Formula> (2,643)
C25H25N7O2

>  <MolWeight> (2,643)
455.5117

>  <Cat> (2,643)
S7335

>  <Name> (2,643)
IPI-3063

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
PI3K

>  <Form> (2,643)
free base

>  <CAS> (2,643)
1425043-73-7

>  <URL> (2,643)
http://selleckchem.com/products/ipi-3063.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,644)
3492

>  <Formula> (2,644)
C6H6O4

>  <MolWeight> (2,644)
142.10944

>  <Cat> (2,644)
S5174

>  <Name> (2,644)
Kojic acid

>  <Synonyms> (2,644)
N/A

>  <Target> (2,644)
Fungal,Tyrosinase

>  <Form> (2,644)
free base

>  <CAS> (2,644)
501-30-4

>  <URL> (2,644)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04092413262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,645)
3496

>  <Formula> (2,645)
C22H20N2O4

>  <MolWeight> (2,645)
376.4052

>  <Cat> (2,645)
S5111

>  <Name> (2,645)
7-Ethylcamptothecin

>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
Topoisomerase

>  <Form> (2,645)
free base

>  <CAS> (2,645)
78287-27-1

>  <URL> (2,645)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/04092413262D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (2,646)
3499

>  <Formula> (2,646)
C6H6Na3O9P

>  <MolWeight> (2,646)
322.049511

>  <Cat> (2,646)
S5115

>  <Name> (2,646)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (2,646)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (2,646)
c-Met

>  <Form> (2,646)
sodium salt

>  <CAS> (2,646)
66170-10-3

>  <URL> (2,646)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,647)
3502

>  <Formula> (2,647)
C15H19N5O

>  <MolWeight> (2,647)
285.34426

>  <Cat> (2,647)
S8538

>  <Name> (2,647)
Ritlecitinib (PF-06651600)

>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
JAK

>  <Form> (2,647)
free base

>  <CAS> (2,647)
1792180-81-4

>  <URL> (2,647)
http://selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,648)
3503

>  <Formula> (2,648)
C10H12O5

>  <MolWeight> (2,648)
212.19928

>  <Cat> (2,648)
S5113

>  <Name> (2,648)
Propyl gallate

>  <Synonyms> (2,648)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,648)
PPAR

>  <Form> (2,648)
free base

>  <CAS> (2,648)
121-79-9

>  <URL> (2,648)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,649)
3508

>  <Formula> (2,649)
C8H6N2O2

>  <MolWeight> (2,649)
162.14544

>  <Cat> (2,649)
S5166

>  <Name> (2,649)
Benzoyleneurea

>  <Synonyms> (2,649)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (2,649)
Bacterial,Transferase

>  <Form> (2,649)
free base

>  <CAS> (2,649)
86-96-4

>  <URL> (2,649)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,650)
C20H30O2

>  <MolWeight> (2,650)
302.451

>  <Cat> (2,650)
S5122

>  <Name> (2,650)
Abietic Acid

>  <Synonyms> (2,650)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,650)
Lipoxygenase

>  <Form> (2,650)
free base

>  <CAS> (2,650)
514-10-3

>  <URL> (2,650)
http://selleckchem.com/products/abietic-acid.html

$$$$
ML204.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,651)
3516

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C15H18N2

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226.31682

>  <Cat> (2,651)
S8691

>  <Name> (2,651)
ML204

>  <Synonyms> (2,651)
N/A

>  <Target> (2,651)
TRP Channel

>  <Form> (2,651)
free base

>  <CAS> (2,651)
5465-86-1

>  <URL> (2,651)
http://selleckchem.com/products/ml204.html

$$$$
UNC0642.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,652)
3520

>  <Formula> (2,652)
C29H44F2N6O2

>  <MolWeight> (2,652)
546.6954664

>  <Cat> (2,652)
S7230

>  <Name> (2,652)
UNC0642

>  <Synonyms> (2,652)
N/A

>  <Target> (2,652)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,652)
free base

>  <CAS> (2,652)
1481677-78-4

>  <URL> (2,652)
http://selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,653)
3521

>  <Formula> (2,653)
C23H23FN4S

>  <MolWeight> (2,653)
406.5189232

>  <Cat> (2,653)
S8603

>  <Name> (2,653)
NGP 555

>  <Synonyms> (2,653)
N/A

>  <Target> (2,653)
Secretase

>  <Form> (2,653)
free base

>  <CAS> (2,653)
1304630-27-0

>  <URL> (2,653)
http://selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,654)
3523

>  <Formula> (2,654)
C25H39NO3

>  <MolWeight> (2,654)
401.58206

>  <Cat> (2,654)
S4930

>  <Name> (2,654)
Cetilistat

>  <Synonyms> (2,654)
ATL962

>  <Target> (2,654)
Lipase

>  <Form> (2,654)
free base

>  <CAS> (2,654)
282526-98-1

>  <URL> (2,654)
http://selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,655)
3524

>  <Formula> (2,655)
C30H38N8O2

>  <MolWeight> (2,655)
542.67512

>  <Cat> (2,655)
S8607

>  <Name> (2,655)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,655)
N/A

>  <Target> (2,655)
EZH1/2,Histone Methyltransferase

>  <Form> (2,655)
free base

>  <CAS> (2,655)
1913252-04-6

>  <URL> (2,655)
http://selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,656)
3526

>  <Formula> (2,656)
C27H33NO10S

>  <MolWeight> (2,656)
563.61662

>  <Cat> (2,656)
S5049

>  <Name> (2,656)
Thiocolchicoside

>  <Synonyms> (2,656)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,656)
GABA Receptor

>  <CAS> (2,656)
602-41-5

>  <URL> (2,656)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
2-D08.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,657)
3527

>  <Formula> (2,657)
C15H10O5

>  <MolWeight> (2,657)
270.2369

>  <Cat> (2,657)
S8696

>  <Name> (2,657)
2-D08

>  <Synonyms> (2,657)
2',3',4'-trihydroxy flavone

>  <Target> (2,657)
SUMO

>  <Form> (2,657)
free base

>  <CAS> (2,657)
144707-18-6

>  <URL> (2,657)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,658)
3528

>  <Formula> (2,658)
C16H20Cl3N5

>  <MolWeight> (2,658)
388.7225

>  <Cat> (2,658)
S8278

>  <Name> (2,658)
SHP099 HCl

>  <Synonyms> (2,658)
N/A

>  <Target> (2,658)
phosphatase

>  <Form> (2,658)
Dihydrochloride

>  <CAS> (2,658)
2200214-93-1

>  <URL> (2,658)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04092413262D

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    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,659)
3534

>  <Formula> (2,659)
C25H27N5O10

>  <MolWeight> (2,659)
557.50938

>  <Cat> (2,659)
S5059

>  <Name> (2,659)
Pixantrone Maleate

>  <Synonyms> (2,659)
BBR-2778

>  <Target> (2,659)
Topoisomerase

>  <Form> (2,659)
dimaleate

>  <CAS> (2,659)
144675-97-8

>  <URL> (2,659)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/04092413262D

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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,660)
3535

>  <Formula> (2,660)
C22H26FN5O6

>  <MolWeight> (2,660)
475.4701432

>  <Cat> (2,660)
S5063

>  <Name> (2,660)
Trelagliptin succinate

>  <Synonyms> (2,660)
SYR472

>  <Target> (2,660)
DPP

>  <Form> (2,660)
succinate

>  <CAS> (2,660)
1029877-94-8

>  <URL> (2,660)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04092413262D

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    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,661)
3546

>  <Formula> (2,661)
C13H16N4O2

>  <MolWeight> (2,661)
260.29174

>  <Cat> (2,661)
S5200

>  <Name> (2,661)
Diaveridine

>  <Synonyms> (2,661)
AI3-23935, CCRIS-3784

>  <Target> (2,661)
DHFR

>  <Form> (2,661)
free base

>  <CAS> (2,661)
5355-16-8

>  <URL> (2,661)
http://selleckchem.com/products/diaveridine.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/04092413262D

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 10  4  1  0  0  0  0
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 11  7  1  0  0  0  0
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 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,666)
3561

>  <Formula> (2,666)
C18H24N4O

>  <MolWeight> (2,666)
312.40936

>  <Cat> (2,666)
S5052

>  <Name> (2,666)
Granisetron

>  <Synonyms> (2,666)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,666)
5-HT Receptor

>  <CAS> (2,666)
109889-09-0

>  <URL> (2,666)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
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 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
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 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,667)
3562

>  <Formula> (2,667)
C22H24ClFN4

>  <MolWeight> (2,667)
398.9041632

>  <Cat> (2,667)
S5058

>  <Name> (2,667)
Revaprazan Hydrochloride

>  <Synonyms> (2,667)
YH1885

>  <Target> (2,667)
ATPase,Proton Pump

>  <Form> (2,667)
HCl

>  <CAS> (2,667)
178307-42-1

>  <URL> (2,667)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04092413262D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,668)
3563

>  <Formula> (2,668)
C40H52Cl2N8O6

>  <MolWeight> (2,668)
811.79688

>  <Cat> (2,668)
S5062

>  <Name> (2,668)
Daclatasvir Dihydrochloride

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
HCV Protease

>  <Form> (2,668)
dihydrochloride

>  <CAS> (2,668)
1009119-65-6

>  <URL> (2,668)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5066 Pramipexole dihydrochloride.cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    8.2204    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,669)
3564

>  <Formula> (2,669)
C10H19Cl2N3S

>  <MolWeight> (2,669)
284.24896

>  <Cat> (2,669)
S5066

>  <Name> (2,669)
Pramipexole dihydrochloride

>  <Synonyms> (2,669)
SND919

>  <Target> (2,669)
Dopamine Receptor

>  <Form> (2,669)
dihydrochloride

>  <CAS> (2,669)
104632-25-9

>  <URL> (2,669)
http://selleckchem.com/products/pramipexole-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/04092413262D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,670)
3565

>  <Formula> (2,670)
C23H38N6O6S

>  <MolWeight> (2,670)
526.64942

>  <Cat> (2,670)
S5074

>  <Name> (2,670)
Argatroban Monohydrate

>  <Synonyms> (2,670)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (2,670)
Thrombin

>  <CAS> (2,670)
141396-28-3

>  <URL> (2,670)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,671)
3566

>  <Formula> (2,671)
C21H30N4O5S

>  <MolWeight> (2,671)
450.5517

>  <Cat> (2,671)
S5075

>  <Name> (2,671)
Acotiamide

>  <Synonyms> (2,671)
Acofide, Z388

>  <Target> (2,671)
AChR

>  <Form> (2,671)
free base

>  <CAS> (2,671)
185106-16-5

>  <URL> (2,671)
http://selleckchem.com/products/acotiamide.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,672)
3567

>  <Formula> (2,672)
C21H17ClF4N4O4

>  <MolWeight> (2,672)
500.8306928

>  <Cat> (2,672)
S5077

>  <Name> (2,672)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (2,672)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (2,672)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,672)
monohydrate

>  <CAS> (2,672)
1019206-88-2

>  <URL> (2,672)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,673)
3568

>  <Formula> (2,673)
C16H15F6N5O

>  <MolWeight> (2,673)
407.3136192

>  <Cat> (2,673)
S5079

>  <Name> (2,673)
Sitagliptin

>  <Synonyms> (2,673)
MK-0431

>  <Target> (2,673)
DPP

>  <Form> (2,673)
free base

>  <CAS> (2,673)
486460-32-6

>  <URL> (2,673)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5100 Pralidoxime Iodide.cdx
csChFnd80/04092413262D

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  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,674)
3572

>  <Formula> (2,674)
C7H9IN2O

>  <MolWeight> (2,674)
264.06363

>  <Cat> (2,674)
S5100

>  <Name> (2,674)
Pralidoxime Iodide

>  <Synonyms> (2,674)
2-PAM

>  <Target> (2,674)
AChR

>  <Form> (2,674)
iodide salt

>  <CAS> (2,674)
94-63-3

>  <URL> (2,674)
http://selleckchem.com/products/pralidoxime-lodide.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/04092413262D

 36 35  0  0  0  0  0  0  0  0999 V2000
   26.3487    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3487    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2611    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7736    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8611    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6611    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0741    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,675)
3574

>  <Formula> (2,675)
C22H42N4O8S2

>  <MolWeight> (2,675)
554.72088

>  <Cat> (2,675)
S5220

>  <Name> (2,675)
D-Pantethine

>  <Synonyms> (2,675)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (2,675)
Vitamin

>  <Form> (2,675)
free base

>  <CAS> (2,675)
16816-67-4

>  <URL> (2,675)
http://selleckchem.com/products/d-pantethine.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/04092413262D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,676)
3576

>  <Formula> (2,676)
C19H14ClNO4

>  <MolWeight> (2,676)
355.77176

>  <Cat> (2,676)
S5249

>  <Name> (2,676)
Coptisine chloride

>  <Synonyms> (2,676)
Q-100696, NSC-119754

>  <Target> (2,676)
IDO/TDO

>  <Form> (2,676)
chloride

>  <CAS> (2,676)
6020-18-4

>  <URL> (2,676)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,677)
3577

>  <Formula> (2,677)
C14H11NOS

>  <MolWeight> (2,677)
241.30824

>  <Cat> (2,677)
S5304

>  <Name> (2,677)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (2,677)
2-APT

>  <Target> (2,677)
NADPH-oxidase

>  <Form> (2,677)
free base

>  <CAS> (2,677)
6631-94-3

>  <URL> (2,677)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072    3.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.3301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4779    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    3.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3280    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,678)
3579

>  <Formula> (2,678)
C14H18N2O

>  <MolWeight> (2,678)
230.30552

>  <Cat> (2,678)
S5309

>  <Name> (2,678)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (2,678)
Isopropylantipyrine, Isopropyrine

>  <Target> (2,678)
COX

>  <Form> (2,678)
free base

>  <CAS> (2,678)
479-92-5

>  <URL> (2,678)
http://selleckchem.com/products/propyphenazone.html

$$$$
BGB-3111.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.7440    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7440    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1689    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5316    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3813    1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0187    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8062    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    7.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    8.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7571    6.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1006    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (2,679)
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>  <Formula> (2,679)
C24H25N5O3

>  <MolWeight> (2,679)
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>  <Cat> (2,679)
S8542

>  <Name> (2,679)
Btk inhibitor 2

>  <Synonyms> (2,679)
N/A

>  <Target> (2,679)
BTK

>  <Form> (2,679)
free base

>  <CAS> (2,679)
1558036-85-3

>  <URL> (2,679)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,680)
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>  <Formula> (2,680)
C28H25F3N6O

>  <MolWeight> (2,680)
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>  <Cat> (2,680)
S8658

>  <Name> (2,680)
kira6

>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
IRE1

>  <CAS> (2,680)
1589527-65-0

>  <URL> (2,680)
http://selleckchem.com/products/kira6.html

$$$$
S4851 Tafluprost.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,681)
3583

>  <Formula> (2,681)
C25H34F2O5

>  <MolWeight> (2,681)
452.5312664

>  <Cat> (2,681)
S4851

>  <Name> (2,681)
Tafluprost

>  <Synonyms> (2,681)
AFP-168,MK2452

>  <Target> (2,681)
Prostaglandin Receptor

>  <CAS> (2,681)
209860-87-7

>  <URL> (2,681)
http://selleckchem.com/products/tafluprost.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,682)
3584

>  <Formula> (2,682)
C18H13BrN2O4S2

>  <MolWeight> (2,682)
465.34082

>  <Cat> (2,682)
S8652

>  <Name> (2,682)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,682)
N/A

>  <Target> (2,682)
E3 Ligase 

>  <CAS> (2,682)
432001-69-9

>  <URL> (2,682)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/04092413262D

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SNS-314 Mesylate

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Aurora Kinase

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Mesylate

>  <CAS> (2,683)
1146618-41-8

>  <URL> (2,683)
http://selleckchem.com/products/sns-314.html

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csChFnd80/04092413262D

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NMDAR

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free base

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78-70-6

>  <URL> (2,684)
http://selleckchem.com/products/linalool.html

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csChFnd80/04092413262D

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S4970

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Nerol

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Cis-Geraniol, Neryl alcohol

>  <Target> (2,685)
Fungal,ROS

>  <Form> (2,685)
free base

>  <CAS> (2,685)
106-25-2

>  <URL> (2,685)
http://selleckchem.com/products/nerol.html

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csChFnd80/04092413262D

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3593

>  <Formula> (2,686)
C31H26N4O3

>  <MolWeight> (2,686)
502.56314

>  <Cat> (2,686)
S8348

>  <Name> (2,686)
BMS-935177

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
BTK,Trk receptor

>  <Form> (2,686)
free base

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1231889-53-4

>  <URL> (2,686)
http://selleckchem.com/products/bms-935177.html

$$$$
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csChFnd80/04092413262D

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C35H29F3N4O3

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>  <Name> (2,687)
KPT 9274 ( ATG-019)

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
NAMPT,PAK

>  <Form> (2,687)
free base

>  <CAS> (2,687)
1643913-93-2

>  <URL> (2,687)
http://selleckchem.com/products/kpt-9274.html

$$$$
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csChFnd80/04092413262D

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1639417-53-0

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M  END
>  <Mol_ID> (2,692)
3603

>  <Formula> (2,692)
C48H48N4O6S2

>  <MolWeight> (2,692)
841.04792

>  <Cat> (2,692)
S5018

>  <Name> (2,692)
Mebhydrolin napadisylate

>  <Synonyms> (2,692)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (2,692)
ADC Cytotoxin,Histamine Receptor

>  <Form> (2,692)
salt

>  <CAS> (2,692)
6153-33-9

>  <URL> (2,692)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,693)
3607

>  <Formula> (2,693)
C10H14O3

>  <MolWeight> (2,693)
182.21636

>  <Cat> (2,693)
S5032

>  <Name> (2,693)
Mephenesin

>  <Synonyms> (2,693)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,693)
NMDAR

>  <Form> (2,693)
free base

>  <CAS> (2,693)
59-47-2

>  <URL> (2,693)
http://selleckchem.com/products/mephenesin.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,694)
3608

>  <Formula> (2,694)
C21H26ClN

>  <MolWeight> (2,694)
327.89084

>  <Cat> (2,694)
S5034

>  <Name> (2,694)
Melitracen hydrochloride

>  <Synonyms> (2,694)
Thymeol hydrochloride

>  <Target> (2,694)
Dopamine Receptor

>  <Form> (2,694)
hydrochloride

>  <CAS> (2,694)
10563-70-9

>  <URL> (2,694)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/04092413262D

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   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,695)
3609

>  <Formula> (2,695)
C28H47NO4S

>  <MolWeight> (2,695)
493.74208

>  <Cat> (2,695)
S5040

>  <Name> (2,695)
Tiamulin

>  <Synonyms> (2,695)
N/A

>  <Target> (2,695)
Ribosomal Peptidyl Transferase

>  <Form> (2,695)
free base

>  <CAS> (2,695)
55297-95-5

>  <URL> (2,695)
http://selleckchem.com/products/tiamulin.html

$$$$
S5042 Bevantolol hydrochloride.cdx
csChFnd80/04092413262D

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Bevantolol hydrochloride

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NC-1400 hydrochloride

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Adrenergic Receptor

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hydrochloride

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42864-78-8

>  <URL> (2,696)
http://selleckchem.com/products/bevantolol-hydrochloride.html

$$$$
PHTPP.cdx
csChFnd80/04092413262D

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PHTPP

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>  <Target> (2,697)
Estrogen/progestogen Receptor

>  <Form> (2,697)
free base

>  <CAS> (2,697)
805239-56-9

>  <URL> (2,697)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/04092413262D

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RAF709

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N/A

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Raf

>  <Form> (2,698)
free base

>  <CAS> (2,698)
1628838-42-5

>  <URL> (2,698)
http://selleckchem.com/products/raf709.html

$$$$
S5073 Donepezil.cdx
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>  <Formula> (2,699)
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AChR

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free base

>  <CAS> (2,699)
120014-06-4

>  <URL> (2,699)
http://selleckchem.com/products/donepezil.html

$$$$
S5082VitaminK2.cdx
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   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,700)
3618

>  <Formula> (2,700)
C31H40O2

>  <MolWeight> (2,700)
444.6481

>  <Cat> (2,700)
S5082

>  <Name> (2,700)
Vitamin K2

>  <Synonyms> (2,700)
Menaquinone

>  <Target> (2,700)
Vitamin

>  <Form> (2,700)
free base

>  <CAS> (2,700)
863-61-6

>  <URL> (2,700)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5088 Labetalone hydrochloride.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4294    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0658    0.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8586    5.1805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  2  0  0  0  0
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 13  3  1  0  0  0  0
  6  4  1  0  0  0  0
  4  9  1  0  0  0  0
 12  5  1  0  0  0  0
 14  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  6  2  0  0  0  0
 10  8  1  0  0  0  0
  9 12  2  0  0  0  0
 18 10  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 21 18  1  0  0  0  0
 23 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,701)
3619

>  <Formula> (2,701)
C19H23ClN2O3

>  <MolWeight> (2,701)
362.85052

>  <Cat> (2,701)
S5088

>  <Name> (2,701)
Labetalone hydrochloride

>  <Synonyms> (2,701)
Benzoic amide

>  <Target> (2,701)
Adrenergic Receptor

>  <Form> (2,701)
hydrochloride

>  <CAS> (2,701)
96441-14-4

>  <URL> (2,701)
http://selleckchem.com/products/labetalone-hydrochloride.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04092413262D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,702)
3620

>  <Formula> (2,702)
C20H20N8Na2O5

>  <MolWeight> (2,702)
498.40294

>  <Cat> (2,702)
S5097

>  <Name> (2,702)
Methotrexate disodium

>  <Synonyms> (2,702)
N/A

>  <Target> (2,702)
Dehydrogenase,DHFR

>  <Form> (2,702)
disodium salt

>  <CAS> (2,702)
7413-34-5

>  <URL> (2,702)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5222 Coluracetam.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8263    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    4.2709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3653    2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4176    2.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2060    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4427    4.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5932    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,703)
3621

>  <Formula> (2,703)
C19H23N3O3

>  <MolWeight> (2,703)
341.40422

>  <Cat> (2,703)
S5222

>  <Name> (2,703)
Coluracetam

>  <Synonyms> (2,703)
MKC-231, BCI-540

>  <Target> (2,703)
GluR

>  <Form> (2,703)
free base

>  <CAS> (2,703)
135463-81-9

>  <URL> (2,703)
http://selleckchem.com/products/coluracetam.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/04092413262D

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   13.4556    5.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (2,704)
3622

>  <Formula> (2,704)
C30H35ClN4O2

>  <MolWeight> (2,704)
519.0775

>  <Cat> (2,704)
S5232

>  <Name> (2,704)
Alectinib (CH5424802) hydrochloride

>  <Synonyms> (2,704)
AF802, RO5424802, RG-7853

>  <Target> (2,704)
ALK

>  <Form> (2,704)
hydrochloride

>  <CAS> (2,704)
1256589-74-8

>  <URL> (2,704)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/04092413262D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,705)
3623

>  <Formula> (2,705)
C20H20FKN6O5

>  <MolWeight> (2,705)
482.5067032

>  <Cat> (2,705)
S5245

>  <Name> (2,705)
Raltegravir potassium

>  <Synonyms> (2,705)
MK-0518 potassium

>  <Target> (2,705)
Integrase

>  <Form> (2,705)
potassium salt

>  <CAS> (2,705)
871038-72-1

>  <URL> (2,705)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5302 6-Methoxy-2-naphthoic acid.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8416    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  2  0  0  0  0
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 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,706)
3624

>  <Formula> (2,706)
C12H10O3

>  <MolWeight> (2,706)
202.206

>  <Cat> (2,706)
S5302

>  <Name> (2,706)
6-Methoxy-2-naphthoic acid

>  <Synonyms> (2,706)
6-Methoxy-2-naphthalenecarboxylic acid

>  <Target> (2,706)
NMDAR

>  <Form> (2,706)
free base

>  <CAS> (2,706)
2471-70-7

>  <URL> (2,706)
http://selleckchem.com/products/6-methoxy-2-naphthoic-acid.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,707)
3626

>  <Formula> (2,707)
C10H13FN2O5

>  <MolWeight> (2,707)
260.2190232

>  <Cat> (2,707)
S5307

>  <Name> (2,707)
PSI-6206 (GS-331007)

>  <Synonyms> (2,707)
RO-2433

>  <Target> (2,707)
HCV Protease

>  <Form> (2,707)
free base

>  <CAS> (2,707)
863329-66-2

>  <URL> (2,707)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04092413262D

 65 70  0  0  0  0  0  0  0  0999 V2000
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Ombitasvir (ABT-267)

>  <Synonyms> (2,708)
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>  <Target> (2,708)
HCV Protease

>  <Form> (2,708)
free base

>  <CAS> (2,708)
1258226-87-7

>  <URL> (2,708)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
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Paritaprevir (ABT-450)

>  <Synonyms> (2,709)
N/A

>  <Target> (2,709)
HCV Protease

>  <Form> (2,709)
free base

>  <CAS> (2,709)
1216941-48-8

>  <URL> (2,709)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
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csChFnd80/04092413262D

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>  <Formula> (2,710)
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>  <MolWeight> (2,710)
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>  <Synonyms> (2,710)
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TLR

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1416324-85-0

>  <URL> (2,710)
http://selleckchem.com/products/cu-cpt22.html

$$$$
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   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4878    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3186    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  2  0  0  0  0
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 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,711)
3630

>  <Formula> (2,711)
C30H32O9

>  <MolWeight> (2,711)
536.56968

>  <Cat> (2,711)
S3880

>  <Name> (2,711)
Schisantherin A

>  <Synonyms> (2,711)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (2,711)
NF-¦ÊB

>  <Form> (2,711)
free base

>  <CAS> (2,711)
58546-56-8

>  <URL> (2,711)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/04092413262D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,712)
3636

>  <Formula> (2,712)
C24H45NO8

>  <MolWeight> (2,712)
475.616

>  <Cat> (2,712)
S5056

>  <Name> (2,712)
Dinoprost tromethamine

>  <Synonyms> (2,712)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (2,712)
Prostaglandin Receptor

>  <Form> (2,712)
tromethamine

>  <CAS> (2,712)
38562-01-5

>  <URL> (2,712)
https://www.selleckchem.com/products/dinoprost-tromethamine.html

$$$$
S4889 Perospirone hydrochloride.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.3852    2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2000    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9853    2.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2165    1.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8985    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2859    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5399    1.5717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5679    3.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9318    5.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8844    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2665    5.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924    2.2466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906    3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
  5  9  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 25  1  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  6  0  0  0
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M  END
>  <Mol_ID> (2,713)
3638

>  <Formula> (2,713)
C23H31ClN4O2S

>  <MolWeight> (2,713)
463.03584

>  <Cat> (2,713)
S4889

>  <Name> (2,713)
Perospirone hydrochloride

>  <Synonyms> (2,713)
SM-9018 hydrochloride

>  <Target> (2,713)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,713)
hydrochloride

>  <CAS> (2,713)
129273-38-7

>  <URL> (2,713)
http://selleckchem.com/products/perospirone-hydrochloride.html

$$$$
S4890 Bifendate.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,714)
3639

>  <Formula> (2,714)
C20H18O10

>  <MolWeight> (2,714)
418.35092

>  <Cat> (2,714)
S4890

>  <Name> (2,714)
Bifendate

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
Reverse Transcriptase

>  <Form> (2,714)
free base

>  <CAS> (2,714)
73536-69-3

>  <URL> (2,714)
http://selleckchem.com/products/bifendate.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,715)
3641

>  <Formula> (2,715)
C13H18N2O6

>  <MolWeight> (2,715)
298.29182

>  <Cat> (2,715)
S5060

>  <Name> (2,715)
Metadoxine

>  <Synonyms> (2,715)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,715)
5-HT Receptor

>  <Form> (2,715)
salt

>  <CAS> (2,715)
74536-44-0

>  <URL> (2,715)
http://selleckchem.com/products/metadoxine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,716)
3646

>  <Formula> (2,716)
C6H8N2O8

>  <MolWeight> (2,716)
236.13632

>  <Cat> (2,716)
S5229

>  <Name> (2,716)
Isosorbide dinitrate

>  <Synonyms> (2,716)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (2,716)
Guanylate Cyclase,NOS

>  <Form> (2,716)
free base

>  <CAS> (2,716)
87-33-2

>  <URL> (2,716)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5273 Canrenone.cdx
csChFnd80/04092413262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,717)
3649

>  <Formula> (2,717)
C22H28O3

>  <MolWeight> (2,717)
340.45592

>  <Cat> (2,717)
S5273

>  <Name> (2,717)
Canrenone

>  <Synonyms> (2,717)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,717)
Mineralocorticoid Receptor

>  <Form> (2,717)
free base

>  <CAS> (2,717)
976-71-6

>  <URL> (2,717)
http://selleckchem.com/products/canrenone.html

$$$$
S5274 GS967.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7001    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    2.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8533    1.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    0.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0286    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4592    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    5.2009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7913    3.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1270    4.2993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    4.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    2.9569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    5.3817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6  9  1  0  0  0  0
  1  8  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 20  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,718)
3650

>  <Formula> (2,718)
C14H7F6N3O

>  <MolWeight> (2,718)
347.2152992

>  <Cat> (2,718)
S5274

>  <Name> (2,718)
GS967

>  <Synonyms> (2,718)
GS458967

>  <Target> (2,718)
Sodium Channel

>  <Form> (2,718)
free base

>  <CAS> (2,718)
1262618-39-2

>  <URL> (2,718)
http://selleckchem.com/products/gs967.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,719)
3653

>  <Formula> (2,719)
C10H16N5O8P

>  <MolWeight> (2,719)
365.236501

>  <Cat> (2,719)
S5284

>  <Name> (2,719)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,719)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,719)
AMPK

>  <Form> (2,719)
hydrate

>  <CAS> (2,719)
18422-05-4

>  <URL> (2,719)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,720)
3656

>  <Formula> (2,720)
C8H10NO6P

>  <MolWeight> (2,720)
247.141861

>  <Cat> (2,720)
S5311

>  <Name> (2,720)
Pyridoxal phosphate

>  <Synonyms> (2,720)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (2,720)
Vitamin

>  <Form> (2,720)
free base

>  <CAS> (2,720)
54-47-7

>  <URL> (2,720)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,721)
3657

>  <Formula> (2,721)
C13H8O4

>  <MolWeight> (2,721)
228.20022

>  <Cat> (2,721)
S5312

>  <Name> (2,721)
Urolithin A

>  <Synonyms> (2,721)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (2,721)
Mitophagy

>  <Form> (2,721)
free base

>  <CAS> (2,721)
1143-70-0

>  <URL> (2,721)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,722)
3658

>  <Formula> (2,722)
C15H9NO2

>  <MolWeight> (2,722)
235.23746

>  <Cat> (2,722)
S5315

>  <Name> (2,722)
PRT4165

>  <Synonyms> (2,722)
N/A

>  <Target> (2,722)
BMI-1,E3 Ligase 

>  <Form> (2,722)
free base

>  <CAS> (2,722)
31083-55-3

>  <URL> (2,722)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,723)
3659

>  <Formula> (2,723)
C26H27N3O5S

>  <MolWeight> (2,723)
493.57468

>  <Cat> (2,723)
S5402

>  <Name> (2,723)
Dasabuvir (ABT-333)

>  <Synonyms> (2,723)
N/A

>  <Target> (2,723)
HCV Protease

>  <Form> (2,723)
free base

>  <CAS> (2,723)
1132935-63-7

>  <URL> (2,723)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5321 Y15.cdx
csChFnd80/04092413262D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,724)
3661

>  <Formula> (2,724)
C6H14Cl4N4

>  <MolWeight> (2,724)
284.01416

>  <Cat> (2,724)
S5321

>  <Name> (2,724)
Y15

>  <Synonyms> (2,724)
1,2,4,5-Benzenetetraamine tetrahydrochloride, FAK inhibitor 14

>  <Target> (2,724)
FAK

>  <Form> (2,724)
tetrahydrochloride

>  <CAS> (2,724)
4506-66-5

>  <URL> (2,724)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,725)
3662

>  <Formula> (2,725)
C8H12BrNO3

>  <MolWeight> (2,725)
250.08978

>  <Cat> (2,725)
S5324

>  <Name> (2,725)
Oxidopamine hydrobromide

>  <Synonyms> (2,725)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (2,725)
Dopamine Receptor

>  <Form> (2,725)
hydrobromide

>  <CAS> (2,725)
636-00-0

>  <URL> (2,725)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,726)
3664

>  <Formula> (2,726)
C26H26N4O4S

>  <MolWeight> (2,726)
490.57404

>  <Cat> (2,726)
S5474

>  <Name> (2,726)
Dibenzoyl Thiamine

>  <Synonyms> (2,726)
Bentiamine, O,S-Dibenzoylthiamine

>  <Target> (2,726)
Vitamin

>  <Form> (2,726)
free base

>  <CAS> (2,726)
299-88-7

>  <URL> (2,726)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,727)
3666

>  <Formula> (2,727)
C12H22ClN

>  <MolWeight> (2,727)
215.76278

>  <Cat> (2,727)
S5484

>  <Name> (2,727)
Rimantadine Hydrochloride

>  <Synonyms> (2,727)
N/A

>  <Target> (2,727)
DNA/RNA Synthesis

>  <Form> (2,727)
hydrochloride

>  <CAS> (2,727)
1501-84-4

>  <URL> (2,727)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,728)
3667

>  <Formula> (2,728)
C14H18N6O

>  <MolWeight> (2,728)
286.33232

>  <Cat> (2,728)
S5215

>  <Name> (2,728)
Abacavir (1592U89)

>  <Synonyms> (2,728)
N/A

>  <Target> (2,728)
Reverse Transcriptase

>  <Form> (2,728)
free base

>  <CAS> (2,728)
136470-78-5

>  <URL> (2,728)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,729)
3668

>  <Formula> (2,729)
C17H21N6O4P

>  <MolWeight> (2,729)
404.360201

>  <Cat> (2,729)
S5243

>  <Name> (2,729)
Ruxolitinib Phosphate

>  <Synonyms> (2,729)
INCB018424, INC424

>  <Target> (2,729)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (2,729)
phosphate

>  <CAS> (2,729)
1092939-17-7

>  <URL> (2,729)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5252 Ozagrel sodium.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
   13.4074    2.1106    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.7002    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9137    2.1134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0640    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 13 18  1  0  0  0  0
 10 13  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,730)
3669

>  <Formula> (2,730)
C13H11N2NaO2

>  <MolWeight> (2,730)
250.22841

>  <Cat> (2,730)
S5252

>  <Name> (2,730)
Ozagrel sodium

>  <Synonyms> (2,730)
KCT-0809, Cataclot, Xanbo

>  <Target> (2,730)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (2,730)
sodium

>  <CAS> (2,730)
189224-26-8

>  <URL> (2,730)
http://selleckchem.com/products/ozagrel-sodium.html

$$$$
S5253 Cisapride.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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5-HT Receptor

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81098-60-4

>  <URL> (2,731)
http://selleckchem.com/products/cisapride.html

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>  <Formula> (2,732)
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>  <Cat> (2,732)
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>  <Name> (2,732)
Doxapram

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
Potassium Channel

>  <Form> (2,732)
free base

>  <CAS> (2,732)
309-29-5

>  <URL> (2,732)
http://selleckchem.com/products/doxapram.html

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>  <Formula> (2,733)
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>  <Name> (2,733)
UNC-926

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N/A

>  <Target> (2,733)
Epigenetic Reader Domain

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free base

>  <CAS> (2,733)
1184136-10-4

>  <URL> (2,733)
http://selleckchem.com/products/unc-926.html

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871361-88-5

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ROS

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148081-72-5

>  <URL> (2,735)
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M  END
>  <Mol_ID> (2,736)
3676

>  <Formula> (2,736)
C12H17N5O

>  <MolWeight> (2,736)
247.29628

>  <Cat> (2,736)
S5316

>  <Name> (2,736)
NU2058

>  <Synonyms> (2,736)
O(6)-Cyclohexylmethylguanine

>  <Target> (2,736)
CDK

>  <Form> (2,736)
free base

>  <CAS> (2,736)
161058-83-9

>  <URL> (2,736)
http://selleckchem.com/products/nu2058.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,737)
3679

>  <Formula> (2,737)
C21H29N3O

>  <MolWeight> (2,737)
339.47446

>  <Cat> (2,737)
S5490

>  <Name> (2,737)
Disopyramide

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
Sodium Channel

>  <CAS> (2,737)
3737-09-5

>  <URL> (2,737)
http://selleckchem.com/products/disopyramide.html

$$$$
AZD1390.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,738)
3680

>  <Formula> (2,738)
C27H32FN5O2

>  <MolWeight> (2,738)
477.5736832

>  <Cat> (2,738)
S8680

>  <Name> (2,738)
AZD1390

>  <Synonyms> (2,738)
N/A

>  <Target> (2,738)
ATM/ATR

>  <Form> (2,738)
free base

>  <CAS> (2,738)
2089288-03-7

>  <URL> (2,738)
http://selleckchem.com/products/azd1390.html

$$$$
A-804598.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,739)
3681

>  <Formula> (2,739)
C19H17N5

>  <MolWeight> (2,739)
315.37178

>  <Cat> (2,739)
S8725

>  <Name> (2,739)
A-804598

>  <Synonyms> (2,739)
N/A

>  <Target> (2,739)
P2 Receptor

>  <Form> (2,739)
free base

>  <CAS> (2,739)
1125758-85-1

>  <URL> (2,739)
http://selleckchem.com/products/a-804598.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,740)
3682

>  <Formula> (2,740)
C22H25Cl2FN4O3

>  <MolWeight> (2,740)
483.3633032

>  <Cat> (2,740)
S5098

>  <Name> (2,740)
Gefitinib hydrochloride

>  <Synonyms> (2,740)
ZD1839 hydrochloride

>  <Target> (2,740)
EGFR

>  <Form> (2,740)
hydrochloride

>  <CAS> (2,740)
184475-55-6

>  <URL> (2,740)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/04092413262D

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    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,741)
3683

>  <Formula> (2,741)
C26H33NO2

>  <MolWeight> (2,741)
391.54572

>  <Cat> (2,741)
S5233

>  <Name> (2,741)
Fenretinide (NSC 374551)

>  <Synonyms> (2,741)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,741)
Retinoid Receptor

>  <Form> (2,741)
free base

>  <CAS> (2,741)
65646-68-6

>  <URL> (2,741)
http://selleckchem.com/products/fenretinide.html

$$$$
S5246 Entecavir.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9159    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
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  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  6  0  0  0
 12 14  1  0  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,742)
3684

>  <Formula> (2,742)
C12H15N5O3

>  <MolWeight> (2,742)
277.2792

>  <Cat> (2,742)
S5246

>  <Name> (2,742)
Entecavir

>  <Synonyms> (2,742)
BMS200475,SQ34676

>  <Target> (2,742)
Reverse Transcriptase

>  <Form> (2,742)
free base

>  <CAS> (2,742)
142217-69-4

>  <URL> (2,742)
https://www.selleckchem.com/products/s5246-entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04092413262D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (2,743)
3685

>  <Formula> (2,743)
C27H37N3O7S

>  <MolWeight> (2,743)
547.66358

>  <Cat> (2,743)
S5250

>  <Name> (2,743)
Darunavir

>  <Synonyms> (2,743)
TMC114,DRV

>  <Target> (2,743)
COVID-19,HIV Protease

>  <Form> (2,743)
free base

>  <CAS> (2,743)
206361-99-1

>  <URL> (2,743)
http://selleckchem.com/products/darunavir.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,744)
3688

>  <Formula> (2,744)
C23H26ClN

>  <MolWeight> (2,744)
351.91224

>  <Cat> (2,744)
S5279

>  <Name> (2,744)
Fendiline hydrochloride

>  <Synonyms> (2,744)
N/A

>  <Target> (2,744)
Calcium Channel,Ras

>  <Form> (2,744)
hydrochloride

>  <CAS> (2,744)
13636-18-5

>  <URL> (2,744)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0149    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    5.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2149    2.2373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6149    3.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   11.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
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  7 13  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  3  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,745)
3689

>  <Formula> (2,745)
C17H18F3N3O3

>  <MolWeight> (2,745)
369.3383296

>  <Cat> (2,745)
S5285

>  <Name> (2,745)
RU58841

>  <Synonyms> (2,745)
PSK3841, HMR3841

>  <Target> (2,745)
Androgen Receptor

>  <Form> (2,745)
free base

>  <CAS> (2,745)
154992-24-2

>  <URL> (2,745)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,746)
3690

>  <Formula> (2,746)
C21H21FN2O4S

>  <MolWeight> (2,746)
416.4658432

>  <Cat> (2,746)
S5286

>  <Name> (2,746)
Ramatroban

>  <Synonyms> (2,746)
BAY u 3405

>  <Target> (2,746)
Prostaglandin Receptor

>  <Form> (2,746)
free base

>  <CAS> (2,746)
116649-85-5

>  <URL> (2,746)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,747)
3694

>  <Formula> (2,747)
C9H14Cl2N6O2

>  <MolWeight> (2,747)
309.15246

>  <Cat> (2,747)
S5293

>  <Name> (2,747)
Nimustine Hydrochloride

>  <Synonyms> (2,747)
Nidran hydrochloride

>  <Target> (2,747)
DNA/RNA Synthesis

>  <Form> (2,747)
hydrochloride

>  <CAS> (2,747)
55661-38-6

>  <URL> (2,747)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
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  8 14  1  1  0  0  0
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 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,748)
3698

>  <Formula> (2,748)
C10H15N5O5

>  <MolWeight> (2,748)
285.2566

>  <Cat> (2,748)
S5297

>  <Name> (2,748)
Vidarabine monohydrate

>  <Synonyms> (2,748)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,748)
DNA/RNA Synthesis

>  <Form> (2,748)
hydrate

>  <CAS> (2,748)
24356-66-9

>  <URL> (2,748)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5337 Rauwolscine hydrochloride.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.3195    6.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    5.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    7.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    5.5546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7026    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    7.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    8.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    5.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    3.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6969    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9552    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0759    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7630    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5227    5.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    3.9396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,749)
3704

>  <Formula> (2,749)
C21H27ClN2O3

>  <MolWeight> (2,749)
390.90368

>  <Cat> (2,749)
S5337

>  <Name> (2,749)
Rauwolscine hydrochloride

>  <Synonyms> (2,749)
Isoyohimbine hydrochloride, ¦Á-Yohimbine hydrochloride, corynanthidine hydrochloride

>  <Target> (2,749)
Adrenergic Receptor

>  <Form> (2,749)
hydrochloride

>  <CAS> (2,749)
6211-32-1

>  <URL> (2,749)
http://selleckchem.com/products/rauwolscine-hydrochloride.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,750)
3709

>  <Formula> (2,750)
C8H8O4

>  <MolWeight> (2,750)
168.14672

>  <Cat> (2,750)
S5343

>  <Name> (2,750)
Vanillic acid

>  <Synonyms> (2,750)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (2,750)
NF-¦ÊB

>  <Form> (2,750)
free base

>  <CAS> (2,750)
121-34-6

>  <URL> (2,750)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5446 2-Chloro-1-(4-fluorobenzyl)benzimidazole.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4885    3.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8053    3.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    5.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    5.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    4.3561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    2.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9230    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436    0.7617    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,751)
3719

>  <Formula> (2,751)
C14H10ClFN2

>  <MolWeight> (2,751)
260.6940032

>  <Cat> (2,751)
S5446

>  <Name> (2,751)
2-Chloro-1-(4-fluorobenzyl)benzimidazole

>  <Synonyms> (2,751)
N/A

>  <Target> (2,751)
Aldose Reductase

>  <Form> (2,751)
free base

>  <CAS> (2,751)
84946-20-3

>  <URL> (2,751)
http://selleckchem.com/products/2-chloro-1-4-fluorobenzyl-benzimidazole.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,752)
3720

>  <Formula> (2,752)
C19H25ClN2O

>  <MolWeight> (2,752)
332.8676

>  <Cat> (2,752)
S5447

>  <Name> (2,752)
Triprolidine Hydrochloride

>  <Synonyms> (2,752)
N/A

>  <Target> (2,752)
Histamine Receptor

>  <Form> (2,752)
hydrochloride, hydrate

>  <CAS> (2,752)
6138-79-0

>  <URL> (2,752)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5449 3-Methoxybenzamide.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2184    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,753)
3721

>  <Formula> (2,753)
C8H9NO2

>  <MolWeight> (2,753)
151.16256

>  <Cat> (2,753)
S5449

>  <Name> (2,753)
3-Methoxybenzamide

>  <Synonyms> (2,753)
3-MBA

>  <Target> (2,753)
Transferase

>  <Form> (2,753)
free base

>  <CAS> (2,753)
5813-86-5

>  <URL> (2,753)
http://selleckchem.com/products/3-methoxybenzamide.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,754)
3722

>  <Formula> (2,754)
C20H25Cl2NO

>  <MolWeight> (2,754)
366.3246

>  <Cat> (2,754)
S5479

>  <Name> (2,754)
Cloperastine hydrochloride

>  <Synonyms> (2,754)
HT-11 hydrochloride

>  <Target> (2,754)
Histamine Receptor

>  <Form> (2,754)
hydrochloride

>  <CAS> (2,754)
14984-68-0

>  <URL> (2,754)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,755)
3723

>  <Formula> (2,755)
C16H25ClN2O2

>  <MolWeight> (2,755)
312.8349

>  <Cat> (2,755)
S5481

>  <Name> (2,755)
Molindone hydrochloride

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
Dopamine Receptor

>  <Form> (2,755)
hydrochloride

>  <CAS> (2,755)
15622-65-8

>  <URL> (2,755)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/04092413262D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,756)
3726

>  <Formula> (2,756)
C10H20N2O6S2

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328.4056

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S5498

>  <Name> (2,756)
Betahistine mesylate

>  <Synonyms> (2,756)
N/A

>  <Target> (2,756)
Histamine Receptor

>  <Form> (2,756)
dimethanesulfonate

>  <CAS> (2,756)
54856-23-4

>  <URL> (2,756)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
S5520 Phenidone.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,757)
3729

>  <Formula> (2,757)
C9H10N2O

>  <MolWeight> (2,757)
162.1885

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S5520

>  <Name> (2,757)
Phenidone

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1-phenyl-3-pyrazolidinone

>  <Target> (2,757)
COX,Lipoxygenase

>  <Form> (2,757)
free base

>  <CAS> (2,757)
92-43-3

>  <URL> (2,757)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,758)
3730

>  <Formula> (2,758)
C14H18N2O

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230.30552

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S8642

>  <Name> (2,758)
GSK'963

>  <Synonyms> (2,758)
N/A

>  <Target> (2,758)
RIP kinase

>  <Form> (2,758)
free base

>  <CAS> (2,758)
2049868-46-2

>  <URL> (2,758)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,759)
3731

>  <Formula> (2,759)
C6H4K2NO8V

>  <MolWeight> (2,759)
347.23596

>  <Cat> (2,759)
S8651

>  <Name> (2,759)
bpV (HOpic)

>  <Synonyms> (2,759)
Bisperoxovanadium (HOpic)

>  <Target> (2,759)
PTEN

>  <Form> (2,759)
potassium

>  <CAS> (2,759)
722494-26-0

>  <URL> (2,759)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,760)
3732

>  <Formula> (2,760)
C15H9BrN2O6S2

>  <MolWeight> (2,760)
457.27576

>  <Cat> (2,760)
S8250

>  <Name> (2,760)
79-6 (CID5721353)

>  <Synonyms> (2,760)
BCL6 inhibitor

>  <Target> (2,760)
Bcl-6

>  <CAS> (2,760)
301356-95-6

>  <URL> (2,760)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,761)
3733

>  <Formula> (2,761)
C23H24Cl2FN3O3

>  <MolWeight> (2,761)
480.3593632

>  <Cat> (2,761)
S8726

>  <Name> (2,761)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,761)
N/A

>  <Target> (2,761)
VEGFR

>  <Form> (2,761)
dihydrochloride

>  <CAS> (2,761)
1360460-82-7

>  <URL> (2,761)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,762)
3734

>  <Formula> (2,762)
C26H21F2N5O3

>  <MolWeight> (2,762)
489.4734464

>  <Cat> (2,762)
S8721

>  <Name> (2,762)
PDGFR inhibitor 1

>  <Synonyms> (2,762)
N/A

>  <Target> (2,762)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <CAS> (2,762)
1225278-16-9

>  <URL> (2,762)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
FGF401.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,763)
3735

>  <Formula> (2,763)
C25H30N8O4

>  <MolWeight> (2,763)
506.5569

>  <Cat> (2,763)
S8548

>  <Name> (2,763)
Roblitinib (FGF401)

>  <Synonyms> (2,763)
N/A

>  <Target> (2,763)
FGFR

>  <Form> (2,763)
free base

>  <CAS> (2,763)
1708971-55-4

>  <URL> (2,763)
http://selleckchem.com/products/fgf401.html

$$$$
PK11007.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,764)
3737

>  <Formula> (2,764)
C6H5ClN2O4S

>  <MolWeight> (2,764)
236.6329

>  <Cat> (2,764)
S8728

>  <Name> (2,764)
PK11000

>  <Synonyms> (2,764)
N/A

>  <Target> (2,764)
p53

>  <Form> (2,764)
free base

>  <CAS> (2,764)
38275-34-2

>  <URL> (2,764)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,765)
3739

>  <Formula> (2,765)
C21H28O2

>  <MolWeight> (2,765)
312.44582

>  <Cat> (2,765)
S3792

>  <Name> (2,765)
Guggulsterone E&Z

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
FXR

>  <Form> (2,765)
free base

>  <CAS> (2,765)
95975-55-6

>  <URL> (2,765)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,766)
3743

>  <Formula> (2,766)
C18H21N3O3S

>  <MolWeight> (2,766)
359.44264

>  <Cat> (2,766)
S4845

>  <Name> (2,766)
Rabeprazole

>  <Synonyms> (2,766)
LY307640

>  <Target> (2,766)
Proton Pump

>  <Form> (2,766)
free base

>  <CAS> (2,766)
117976-89-3

>  <URL> (2,766)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,767)
3746

>  <Formula> (2,767)
C20H27NaO5S

>  <MolWeight> (2,767)
402.48015

>  <Cat> (2,767)
S4853

>  <Name> (2,767)
Ecabet sodium

>  <Synonyms> (2,767)
TA-2711, TA-2711E

>  <Target> (2,767)
ROS

>  <Form> (2,767)
sodium salt

>  <CAS> (2,767)
86408-72-2

>  <URL> (2,767)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4992 Nanofin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,768)
3750

>  <Formula> (2,768)
C7H15N

>  <MolWeight> (2,768)
113.2007

>  <Cat> (2,768)
S4992

>  <Name> (2,768)
Nanofin

>  <Synonyms> (2,768)
2,6-Dimethylpiperidine, Lupetidine, Naniopinum

>  <Target> (2,768)
AChR

>  <CAS> (2,768)
504-03-0

>  <URL> (2,768)
http://selleckchem.com/products/nanofin.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,769)
3752

>  <Formula> (2,769)
C24H24F3N5O5S3

>  <MolWeight> (2,769)
615.6680696

>  <Cat> (2,769)
S5069

>  <Name> (2,769)
Dabrafenib Mesylate

>  <Synonyms> (2,769)
GSK2118436 Mesylate

>  <Target> (2,769)
Raf

>  <Form> (2,769)
mesylate

>  <CAS> (2,769)
1195768-06-9

>  <URL> (2,769)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5071 Duloxetine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,770)
3753

>  <Formula> (2,770)
C18H19NOS

>  <MolWeight> (2,770)
297.41456

>  <Cat> (2,770)
S5071

>  <Name> (2,770)
Duloxetine

>  <Synonyms> (2,770)
LY-248686

>  <Target> (2,770)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,770)
free base

>  <CAS> (2,770)
116539-59-4

>  <URL> (2,770)
http://selleckchem.com/products/duloxetine.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,771)
3754

>  <Formula> (2,771)
C3H8NO6P

>  <MolWeight> (2,771)
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>  <Cat> (2,771)
S5137

>  <Name> (2,771)
O-Phospho-L-serine

>  <Synonyms> (2,771)
Dexfosfoserine

>  <Target> (2,771)
GluR

>  <Form> (2,771)
free base

>  <CAS> (2,771)
407-41-0

>  <URL> (2,771)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/04092413262D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,772)
3755

>  <Formula> (2,772)
C20H21NO4

>  <MolWeight> (2,772)
339.38504

>  <Cat> (2,772)
S5153

>  <Name> (2,772)
Tetrahydroberberine

>  <Synonyms> (2,772)
Canadine

>  <Target> (2,772)
5-HT Receptor,ADC Cytotoxin,Dopamine Receptor

>  <Form> (2,772)
free base

>  <CAS> (2,772)
522-97-4

>  <URL> (2,772)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,773)
3760

>  <Formula> (2,773)
C15H11ClFN3O2

>  <MolWeight> (2,773)
319.7181432

>  <Cat> (2,773)
S5329

>  <Name> (2,773)
FAAH-IN-2

>  <Synonyms> (2,773)
N/A

>  <Target> (2,773)
FAAH

>  <Form> (2,773)
free base

>  <CAS> (2,773)
184475-71-6

>  <URL> (2,773)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/04092413262D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,774)
3761

>  <Formula> (2,774)
C34H56N2O10

>  <MolWeight> (2,774)
652.81584

>  <Cat> (2,774)
S5341

>  <Name> (2,774)
Metroprolol succinate

>  <Synonyms> (2,774)
Metoprolol succinate

>  <Target> (2,774)
Adrenergic Receptor

>  <Form> (2,774)
succinate

>  <CAS> (2,774)
98418-47-4

>  <URL> (2,774)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,775)
3766

>  <Formula> (2,775)
C19H12O2

>  <MolWeight> (2,775)
272.29738

>  <Cat> (2,775)
S5158

>  <Name> (2,775)
alpha-Naphthoflavone

>  <Synonyms> (2,775)
7,8-benzoflavone

>  <Target> (2,775)
Aromatase

>  <Form> (2,775)
free base

>  <CAS> (2,775)
604-59-1

>  <URL> (2,775)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/04092413262D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,776)
3768

>  <Formula> (2,776)
C33H39N5O7S

>  <MolWeight> (2,776)
649.75706

>  <Cat> (2,776)
S5234

>  <Name> (2,776)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,776)
Intedanib, BIBF 1120

>  <Target> (2,776)
FGFR,PDGFR,VEGFR

>  <Form> (2,776)
ethanesulfonate

>  <CAS> (2,776)
656247-18-6

>  <URL> (2,776)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/04092413262D

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    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
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 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,777)
3770

>  <Formula> (2,777)
C29H31FN4O7

>  <MolWeight> (2,777)
566.5774432

>  <Cat> (2,777)
S5242

>  <Name> (2,777)
Cediranib Maleate

>  <Synonyms> (2,777)
AZD-2171 maleate

>  <Target> (2,777)
VEGFR

>  <Form> (2,777)
maleate

>  <CAS> (2,777)
857036-77-2

>  <URL> (2,777)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5258 Revefenacin.cdx
csChFnd80/04092413262D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    6.0621    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,778)
3772

>  <Formula> (2,778)
C35H43N5O4

>  <MolWeight> (2,778)
597.74702

>  <Cat> (2,778)
S5258

>  <Name> (2,778)
Revefenacin

>  <Synonyms> (2,778)
TD-4208, GSK-1160724

>  <Target> (2,778)
AChR

>  <CAS> (2,778)
864750-70-9

>  <URL> (2,778)
http://selleckchem.com/products/revefenacin.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04092413262D

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    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3569    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,779)
3773

>  <Formula> (2,779)
C14H18O3

>  <MolWeight> (2,779)
234.29092

>  <Cat> (2,779)
S5266

>  <Name> (2,779)
Stiripentol

>  <Synonyms> (2,779)
BCX2600

>  <Target> (2,779)
P450 (e.g. CYP17)

>  <CAS> (2,779)
49763-96-4

>  <URL> (2,779)
http://selleckchem.com/products/stiripentol.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,780)
3774

>  <Formula> (2,780)
C19H28ClN5

>  <MolWeight> (2,780)
361.91212

>  <Cat> (2,780)
S5281

>  <Name> (2,780)
Dapiprazole Hydrochloride

>  <Synonyms> (2,780)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,780)
Adrenergic Receptor

>  <Form> (2,780)
hydrochloride

>  <CAS> (2,780)
72822-13-0

>  <URL> (2,780)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    7.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    5.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    8.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   11.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 12  1  0  0  0  0
  3  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,781)
3775

>  <Formula> (2,781)
C13H14ClN3O2

>  <MolWeight> (2,781)
279.72216

>  <Cat> (2,781)
S5319

>  <Name> (2,781)
Imepitoin

>  <Synonyms> (2,781)
ELB-138,AWD 131-138

>  <Target> (2,781)
GABA Receptor

>  <Form> (2,781)
free base

>  <CAS> (2,781)
188116-07-6

>  <URL> (2,781)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 17  2  0  0  0  0
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 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,782)
3781

>  <Formula> (2,782)
C18H21N3O2

>  <MolWeight> (2,782)
311.37824

>  <Cat> (2,782)
S5364

>  <Name> (2,782)
DY131

>  <Synonyms> (2,782)
N/A

>  <Target> (2,782)
Estrogen/progestogen Receptor

>  <Form> (2,782)
free base

>  <CAS> (2,782)
95167-41-2

>  <URL> (2,782)
http://selleckchem.com/products/dy131.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,783)
3785

>  <Formula> (2,783)
C9H14N3O8P

>  <MolWeight> (2,783)
323.196521

>  <Cat> (2,783)
S5374

>  <Name> (2,783)
5'-Cytidylic acid

>  <Synonyms> (2,783)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (2,783)
DNA/RNA Synthesis

>  <Form> (2,783)
free base

>  <CAS> (2,783)
63-37-6

>  <URL> (2,783)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,784)
3791

>  <Formula> (2,784)
C15H10O3

>  <MolWeight> (2,784)
238.2381

>  <Cat> (2,784)
S5380

>  <Name> (2,784)
7-Hydroxyflavone

>  <Synonyms> (2,784)
N/A

>  <Target> (2,784)
P450 (e.g. CYP17)

>  <Form> (2,784)
free base

>  <CAS> (2,784)
6665-86-7

>  <URL> (2,784)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/04092413262D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,785)
3793

>  <Formula> (2,785)
C22H42O2

>  <MolWeight> (2,785)
338.56768

>  <Cat> (2,785)
S5383

>  <Name> (2,785)
Erucic acid

>  <Synonyms> (2,785)
cis-13-docosenoic acid

>  <Target> (2,785)
PI3K

>  <Form> (2,785)
free base

>  <CAS> (2,785)
112-86-7

>  <URL> (2,785)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04092413262D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,786)
3794

>  <Formula> (2,786)
C9H12N2Na3O15P3

>  <MolWeight> (2,786)
550.086573

>  <Cat> (2,786)
S5384

>  <Name> (2,786)
UTP Trisodium Salt

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
DNA/RNA Synthesis

>  <Form> (2,786)
Trisodium salt

>  <CAS> (2,786)
19817-92-6

>  <URL> (2,786)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
Tegaserod maleate.cdx
csChFnd80/04092413262D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8938    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1726    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8099    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    5.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8547    6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2547    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7450    5.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,787)
3796

>  <Formula> (2,787)
C20H27N5O5

>  <MolWeight> (2,787)
417.45888

>  <Cat> (2,787)
S5401

>  <Name> (2,787)
Tegaserod Maleate

>  <Synonyms> (2,787)
HTF-919

>  <Target> (2,787)
5-HT Receptor

>  <Form> (2,787)
maleate

>  <CAS> (2,787)
189188-57-6

>  <URL> (2,787)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5409 Chelidamic acid hydrate.cdx
csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4244    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.3745    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
A   14
xH2O
M  END
>  <Mol_ID> (2,788)
3798

>  <Formula> (2,788)
C7H5NO5R

>  <MolWeight> (2,788)
183.1183

>  <Cat> (2,788)
S5409

>  <Name> (2,788)
Chelidamic acid hydrate

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
Decarboxylase

>  <Form> (2,788)
hydrate

>  <CAS> (2,788)
138-60-3

>  <URL> (2,788)
http://selleckchem.com/products/chelidamic-acid-hydrate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,789)
3800

>  <Formula> (2,789)
C10H18O

>  <MolWeight> (2,789)
154.24932

>  <Cat> (2,789)
S5419

>  <Name> (2,789)
1,4-Cineole

>  <Synonyms> (2,789)
Isocineole

>  <Target> (2,789)
TRP Channel

>  <Form> (2,789)
free base

>  <CAS> (2,789)
470-67-7

>  <URL> (2,789)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/04092413262D

 23 21  0  0  0  0  0  0  0  0999 V2000
   18.2225    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4273    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8405    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9304    2.0858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3936    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6590    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5369    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,790)
3801

>  <Formula> (2,790)
C21H46BrN

>  <MolWeight> (2,790)
392.50064

>  <Cat> (2,790)
S5422

>  <Name> (2,790)
Trimethyloctadecylammonium bromide

>  <Synonyms> (2,790)
Octadecyltrimethylammonium bromide, OcTMAB, C18TAB

>  <Target> (2,790)
Dynamin

>  <Form> (2,790)
bromide

>  <CAS> (2,790)
1120-02-1

>  <URL> (2,790)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/04092413262D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,791)
3802

>  <Formula> (2,791)
C8H6Cl2F3NO

>  <MolWeight> (2,791)
260.0405496

>  <Cat> (2,791)
S5423

>  <Name> (2,791)
4-Chloro-2-(trifluoroacetyl)aniline hydrochloride

>  <Synonyms> (2,791)
N/A

>  <Target> (2,791)
Reverse Transcriptase

>  <Form> (2,791)
hydrochloride

>  <CAS> (2,791)
173676-59-0

>  <URL> (2,791)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,792)
3803

>  <Formula> (2,792)
C12H11NO2

>  <MolWeight> (2,792)
201.22124

>  <Cat> (2,792)
S5424

>  <Name> (2,792)
Carbaryl

>  <Synonyms> (2,792)
1-naphthyl methylcarbamate

>  <Target> (2,792)
AChR

>  <Form> (2,792)
free base

>  <CAS> (2,792)
63-25-2

>  <URL> (2,792)
http://selleckchem.com/products/carbaryl.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,793)
3804

>  <Formula> (2,793)
C8H8O3

>  <MolWeight> (2,793)
152.14732

>  <Cat> (2,793)
S5425

>  <Name> (2,793)
Phenylglyoxal hydrate

>  <Synonyms> (2,793)
1-Phenylethanedione hydrate

>  <Target> (2,793)
Dehydrogenase

>  <Form> (2,793)
free base

>  <CAS> (2,793)
1075-06-5

>  <URL> (2,793)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,794)
3805

>  <Formula> (2,794)
C3H3BrO3

>  <MolWeight> (2,794)
166.95812

>  <Cat> (2,794)
S5426

>  <Name> (2,794)
Bromopyruvic acid

>  <Synonyms> (2,794)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (2,794)
Carbohydrate Metabolism

>  <Form> (2,794)
free base

>  <CAS> (2,794)
1113-59-3

>  <URL> (2,794)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5427 Alloxazine.cdx
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,795)
3806

>  <Formula> (2,795)
C10H6N4O2

>  <MolWeight> (2,795)
214.18024

>  <Cat> (2,795)
S5427

>  <Name> (2,795)
Alloxazine

>  <Synonyms> (2,795)
Isoalloxazine

>  <Target> (2,795)
Adenosine Receptor

>  <Form> (2,795)
free base

>  <CAS> (2,795)
490-59-5

>  <URL> (2,795)
http://selleckchem.com/products/alloxazine.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,796)
3807

>  <Formula> (2,796)
C17H21ClN2S

>  <MolWeight> (2,796)
320.88004

>  <Cat> (2,796)
S5428

>  <Name> (2,796)
Promazine hydrochloride

>  <Synonyms> (2,796)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,796)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,796)
hydrochloride

>  <CAS> (2,796)
53-60-1

>  <URL> (2,796)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,797)
3808

>  <Formula> (2,797)
C15H25NO3

>  <MolWeight> (2,797)
267.3639

>  <Cat> (2,797)
S5430

>  <Name> (2,797)
Metoprolol

>  <Synonyms> (2,797)
N/A

>  <Target> (2,797)
Adrenergic Receptor

>  <Form> (2,797)
free base

>  <CAS> (2,797)
51384-51-1

>  <URL> (2,797)
http://selleckchem.com/products/metoprolol.html

$$$$
S5431 L-Homoarginine hydrochloride.cdx
csChFnd80/04092413262D

 14 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,798)
3809

>  <Formula> (2,798)
C7H17ClN4O2

>  <MolWeight> (2,798)
224.68848

>  <Cat> (2,798)
S5431

>  <Name> (2,798)
L-Homoarginine hydrochloride

>  <Synonyms> (2,798)
N/A

>  <Target> (2,798)
phosphatase

>  <Form> (2,798)
hydrochloride

>  <CAS> (2,798)
1483-01-8

>  <URL> (2,798)
http://selleckchem.com/products/l-homoarginine-hydrochloride.html

$$$$
S5432 N-(2-Chloroethyl)dibenzylamine Hydrochloride.cdx
csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.8388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,799)
3810

>  <Formula> (2,799)
C16H19Cl2N

>  <MolWeight> (2,799)
296.23476

>  <Cat> (2,799)
S5432

>  <Name> (2,799)
Dibenamine Hydrochloride

>  <Synonyms> (2,799)
N-(2-Chloroethyl)dibenzylamine Hydrochloride, Sympatholytin Hydrochloride, Dibenzyl chlorethylamine, Dibenzylchlorethamine

>  <Target> (2,799)
Adrenergic Receptor

>  <Form> (2,799)
hydrochloride

>  <CAS> (2,799)
55-43-6

>  <URL> (2,799)
http://selleckchem.com/products/dibenamine-hydrochloride.html

$$$$
S5437 4,4'-DDE.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8625    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.8991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7208    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,800)
3814

>  <Formula> (2,800)
C14H8Cl4

>  <MolWeight> (2,800)
318.02532

>  <Cat> (2,800)
S5437

>  <Name> (2,800)
4,4'-DDE

>  <Synonyms> (2,800)
p,p'-DDE; Dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene

>  <Target> (2,800)
Androgen Receptor

>  <Form> (2,800)
free base

>  <CAS> (2,800)
72-55-9

>  <URL> (2,800)
http://selleckchem.com/products/4-4-dde.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,801)
3815

>  <Formula> (2,801)
C12H9ClO2S

>  <MolWeight> (2,801)
252.71666

>  <Cat> (2,801)
S5438

>  <Name> (2,801)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (2,801)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (2,801)
HDAC

>  <Form> (2,801)
free base

>  <CAS> (2,801)
1623-93-4

>  <URL> (2,801)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/04092413262D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,802)
3816

>  <Formula> (2,802)
C8H6BrN

>  <MolWeight> (2,802)
196.04394

>  <Cat> (2,802)
S5439

>  <Name> (2,802)
5-Bromoindole

>  <Synonyms> (2,802)
N/A

>  <Target> (2,802)
GSK-3

>  <Form> (2,802)
free base

>  <CAS> (2,802)
10075-50-0

>  <URL> (2,802)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5441 1-Naphthyl phosphate potassium salt.cdx
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4247    2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    4.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139    4.9457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0986    6.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    3.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    5.6610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1797    5.6701    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,803)
3818

>  <Formula> (2,803)
C10H8KO4P

>  <MolWeight> (2,803)
262.240181

>  <Cat> (2,803)
S5441

>  <Name> (2,803)
1-Naphthyl phosphate potassium salt

>  <Synonyms> (2,803)
¦Á-Naphthyl acid phosphate monopotassium salt

>  <Target> (2,803)
phosphatase

>  <Form> (2,803)
potassium salt

>  <CAS> (2,803)
100929-85-9

>  <URL> (2,803)
http://selleckchem.com/products/1-naphthyl-phosphate-potassium-salt.html

$$$$
S5444 4-Bromo-3-hydroxybenzoic acid.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2108    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    5.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,804)
3819

>  <Formula> (2,804)
C7H5BrO3

>  <MolWeight> (2,804)
217.0168

>  <Cat> (2,804)
S5444

>  <Name> (2,804)
4-Bromo-3-hydroxybenzoic acid

>  <Synonyms> (2,804)
N/A

>  <Target> (2,804)
Decarboxylase

>  <Form> (2,804)
free base

>  <CAS> (2,804)
14348-38-0

>  <URL> (2,804)
http://selleckchem.com/products/4-bromo-3-hydroxybenzoic-acid.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,805)
3820

>  <Formula> (2,805)
C21H16N2O9S2

>  <MolWeight> (2,805)
504.48974

>  <Cat> (2,805)
S5445

>  <Name> (2,805)
AMI-1 (free acid)

>  <Synonyms> (2,805)
N/A

>  <Target> (2,805)
Histone Methyltransferase,PRMT

>  <Form> (2,805)
free base

>  <CAS> (2,805)
134-47-4

>  <URL> (2,805)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,806)
3822

>  <Formula> (2,806)
C20H14ClNO4

>  <MolWeight> (2,806)
367.78246

>  <Cat> (2,806)
S5452

>  <Name> (2,806)
Sanguinarine chloride

>  <Synonyms> (2,806)
N/A

>  <Target> (2,806)
phosphatase,ROS

>  <Form> (2,806)
chloride

>  <CAS> (2,806)
5578-73-4

>  <URL> (2,806)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,807)
3823

>  <Formula> (2,807)
C21H20O12

>  <MolWeight> (2,807)
464.3763

>  <Cat> (2,807)
S5453

>  <Name> (2,807)
Hyperoside

>  <Synonyms> (2,807)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,807)
NF-¦ÊB

>  <Form> (2,807)
free base

>  <CAS> (2,807)
482-36-0

>  <URL> (2,807)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/04092413262D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 55  1  1  0  0  0
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 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,808)
3824

>  <Formula> (2,808)
C42H68O13

>  <MolWeight> (2,808)
780.98152

>  <Cat> (2,808)
S5454

>  <Name> (2,808)
Saikosaponin D

>  <Synonyms> (2,808)
N/A

>  <Target> (2,808)
ATPase

>  <Form> (2,808)
free base

>  <CAS> (2,808)
20874-52-6

>  <URL> (2,808)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,809)
3834

>  <Formula> (2,809)
C20H16O5

>  <MolWeight> (2,809)
336.33804

>  <Cat> (2,809)
S5464

>  <Name> (2,809)
Psoralidin

>  <Synonyms> (2,809)
N/A

>  <Target> (2,809)
Estrogen/progestogen Receptor

>  <Form> (2,809)
free base

>  <CAS> (2,809)
18642-23-4

>  <URL> (2,809)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
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  5 12  1  0  0  0  0
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 14  7  1  1  0  0  0
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  9 13  1  0  0  0  0
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 18 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
3835

>  <Formula> (2,810)
C17H26O11

>  <MolWeight> (2,810)
406.38174

>  <Cat> (2,810)
S5465

>  <Name> (2,810)
Morroniside

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
MMP,Pyroptosis

>  <Form> (2,810)
free base

>  <CAS> (2,810)
25406-64-8

>  <URL> (2,810)
http://selleckchem.com/products/morroniside.html

$$$$
S5469 Bavachin.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4770    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6853    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3180    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1058    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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  2  3  1  0  0  0  0
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 12  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,811)
3838

>  <Formula> (2,811)
C20H20O4

>  <MolWeight> (2,811)
324.3704

>  <Cat> (2,811)
S5469

>  <Name> (2,811)
Bavachin

>  <Synonyms> (2,811)
Corylifolin

>  <Target> (2,811)
Estrogen/progestogen Receptor

>  <Form> (2,811)
free base

>  <CAS> (2,811)
19879-32-4

>  <URL> (2,811)
http://selleckchem.com/products/bavachin.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/04092413262D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.8154    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8154    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3087    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3152    2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0110    4.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    6.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3680    2.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555    4.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7307    3.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9431    1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,812)
3840

>  <Formula> (2,812)
C26H35NO7

>  <MolWeight> (2,812)
473.5586

>  <Cat> (2,812)
S5472

>  <Name> (2,812)
Nafronyl oxalate salt

>  <Synonyms> (2,812)
N/A

>  <Target> (2,812)
5-HT Receptor

>  <Form> (2,812)
oxalate

>  <CAS> (2,812)
3200-06-4

>  <URL> (2,812)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,813)
3842

>  <Formula> (2,813)
C22H26BrNO3

>  <MolWeight> (2,813)
432.35074

>  <Cat> (2,813)
S5480

>  <Name> (2,813)
Clidinium Bromide

>  <Synonyms> (2,813)
Ro 2-3773

>  <Target> (2,813)
AChR

>  <Form> (2,813)
bromide

>  <CAS> (2,813)
3485-62-9

>  <URL> (2,813)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,814)
3843

>  <Formula> (2,814)
C18H23ClN2

>  <MolWeight> (2,814)
302.84162

>  <Cat> (2,814)
S5485

>  <Name> (2,814)
Desipramine Hydrochloride

>  <Synonyms> (2,814)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,814)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,814)
hydrochloride

>  <CAS> (2,814)
58-28-6

>  <URL> (2,814)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,815)
3844

>  <Formula> (2,815)
C22H29FO4

>  <MolWeight> (2,815)
376.4616632

>  <Cat> (2,815)
S5486

>  <Name> (2,815)
Fluorometholone

>  <Synonyms> (2,815)
Oxylone

>  <Target> (2,815)
Glucocorticoid Receptor

>  <Form> (2,815)
free base

>  <CAS> (2,815)
426-13-1

>  <URL> (2,815)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5511 Ethyl (triphenylphosphoranylidene) acetate.cdx
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.9836    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    5.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0101    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    6.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    3.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3878    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    7.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    6.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,816)
3847

>  <Formula> (2,816)
C22H21O2P

>  <MolWeight> (2,816)
348.374701

>  <Cat> (2,816)
S5511

>  <Name> (2,816)
Ethyl (triphenylphosphoranylidene) acetate

>  <Synonyms> (2,816)
(Carbethoxymethylene)triphenylphosphorane, Triphenylcarbethoxymethylenephosphorane, Ethyl 2-(triphenylphosphoranylidene)acetate

>  <Target> (2,816)
AChR,BChE

>  <Form> (2,816)
free base

>  <CAS> (2,816)
1099-45-2

>  <URL> (2,816)
http://selleckchem.com/products/ethyl-triphenylphosphoranylidene-acetate.html

$$$$
S5514 Lanthanum(III) chloride heptahydrate.cdx
csChFnd80/04092413262D

 11  3  0  0  0  0  0  0  0  0999 V2000
    9.0543    1.4000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    2.0905    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2412    2.0650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   10.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,817)
3849

>  <Formula> (2,817)
Cl3H14LaO7

>  <MolWeight> (2,817)
371.37146

>  <Cat> (2,817)
S5514

>  <Name> (2,817)
Lanthanum(III) chloride heptahydrate

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
Calcium Channel

>  <Form> (2,817)
salt

>  <CAS> (2,817)
10025-84-0

>  <URL> (2,817)
http://selleckchem.com/products/lanthanum-iii-chloride-heptahydrate.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,818)
3850

>  <Formula> (2,818)
C14H8O9

>  <MolWeight> (2,818)
320.20792

>  <Cat> (2,818)
S5516

>  <Name> (2,818)
Ellagic Acid hydrate

>  <Synonyms> (2,818)
N/A

>  <Target> (2,818)
Casein Kinase

>  <Form> (2,818)
monohydrate

>  <CAS> (2,818)
314041-08-2

>  <URL> (2,818)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.3997    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2998    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    4.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 11 26  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,819)
3855

>  <Formula> (2,819)
C22H21NO2S

>  <MolWeight> (2,819)
363.47264

>  <Cat> (2,819)
S5522

>  <Name> (2,819)
H-Cys(Trt)-OH

>  <Synonyms> (2,819)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (2,819)
Kinesin

>  <Form> (2,819)
free base

>  <CAS> (2,819)
2799-07-7

>  <URL> (2,819)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5525 SodiuM Metatungstate.cdx
csChFnd80/04092413262D

 58 39  0  0  0  0  0  0  0  0999 V2000
   15.9233    6.7929    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   14.6140    6.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    8.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278    6.7929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5040    5.4229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8490    9.1863    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   10.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    9.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554    8.0590    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2451    9.3683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8686    4.4263    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    5.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    4.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    3.3077    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2647    4.6430    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1551    5.5273    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   12.1551    6.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3950    4.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9763    4.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631    9.5684    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250    8.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   10.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    8.9522    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    8.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363   10.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    8.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    1.9393    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    1.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888    1.2198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686    9.4002    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.7738    8.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5686   10.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373    8.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    5.3245    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    6.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    4.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0216    1.8701    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   20.0389    3.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8075    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873    1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    1.8507    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   17.2674    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8832    1.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1143    3.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0257    1.8625    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   13.2308    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0690    3.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5905    6.8396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   17.8363    5.4639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5068    9.4511    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0839    8.0386    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4542    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.9447    3.3396    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 21  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 44 45  2  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
M  END
>  <Mol_ID> (2,820)
3857

>  <Formula> (2,820)
H2Na6O40W12

>  <MolWeight> (2,820)
2986.0105

>  <Cat> (2,820)
S5525

>  <Name> (2,820)
SodiuM Metatungstate

>  <Synonyms> (2,820)
Sodium Polytungstate

>  <Target> (2,820)
CD markers

>  <Form> (2,820)
salt

>  <CAS> (2,820)
12141-67-2

>  <URL> (2,820)
http://selleckchem.com/products/sodium-metatungstate.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1949    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8322    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2613    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0446    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,821)
3858

>  <Formula> (2,821)
C25H37NO4

>  <MolWeight> (2,821)
415.56558

>  <Cat> (2,821)
S5527

>  <Name> (2,821)
Salmeterol

>  <Synonyms> (2,821)
Astmerole, GR-33343X, SN408D

>  <Target> (2,821)
Adrenergic Receptor

>  <Form> (2,821)
free base

>  <CAS> (2,821)
89365-50-4

>  <URL> (2,821)
http://selleckchem.com/products/salmeterol.html

$$$$
S5529 Galangin.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,822)
3860

>  <Formula> (2,822)
C15H10O5

>  <MolWeight> (2,822)
270.2369

>  <Cat> (2,822)
S5529

>  <Name> (2,822)
Galangin

>  <Synonyms> (2,822)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,822)
P450 (e.g. CYP17)

>  <Form> (2,822)
free base

>  <CAS> (2,822)
548-83-4

>  <URL> (2,822)
http://selleckchem.com/products/galangin.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,823)
3862

>  <Formula> (2,823)
C17H20N2O2

>  <MolWeight> (2,823)
284.3529

>  <Cat> (2,823)
S5538

>  <Name> (2,823)
Tropisetron

>  <Synonyms> (2,823)
ICS 205-930

>  <Target> (2,823)
5-HT Receptor,AChR

>  <Form> (2,823)
free base

>  <CAS> (2,823)
89565-68-4

>  <URL> (2,823)
http://selleckchem.com/products/tropisetron.html

$$$$
S5543 1, 10-Phenanthroline monohydrate.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7963    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    2.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    1.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8928    1.4075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975    3.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6927    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    5.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,824)
3864

>  <Formula> (2,824)
C12H10N2O

>  <MolWeight> (2,824)
198.2206

>  <Cat> (2,824)
S5543

>  <Name> (2,824)
1, 10-Phenanthroline monohydrate

>  <Synonyms> (2,824)
Phenanthroline monohydrate

>  <Target> (2,824)
MMP

>  <Form> (2,824)
hydrate

>  <CAS> (2,824)
5144-89-8

>  <URL> (2,824)
http://selleckchem.com/products/1-10-phenanthroline-monohydrate.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,825)
3866

>  <Formula> (2,825)
C3H7NO3

>  <MolWeight> (2,825)
105.09258

>  <Cat> (2,825)
S5545

>  <Name> (2,825)
DL-Serine

>  <Synonyms> (2,825)
N/A

>  <Target> (2,825)
PKM

>  <CAS> (2,825)
302-84-1

>  <URL> (2,825)
http://selleckchem.com/products/dl-serine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,826)
3869

>  <Formula> (2,826)
C17H26O3

>  <MolWeight> (2,826)
278.38654

>  <Cat> (2,826)
S5551

>  <Name> (2,826)
6-Paradol

>  <Synonyms> (2,826)
N/A

>  <Target> (2,826)
COX

>  <Form> (2,826)
free base

>  <CAS> (2,826)
27113-22-0

>  <URL> (2,826)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,827)
3870

>  <Formula> (2,827)
C24H26N4O5S

>  <MolWeight> (2,827)
482.55204

>  <Cat> (2,827)
S5552

>  <Name> (2,827)
Amenamevir

>  <Synonyms> (2,827)
ASP2151

>  <Target> (2,827)
DNA/RNA Synthesis

>  <Form> (2,827)
free base

>  <CAS> (2,827)
841301-32-4

>  <URL> (2,827)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/04092413262D

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   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,828)
3872

>  <Formula> (2,828)
C49H76O20

>  <MolWeight> (2,828)
985.11574

>  <Cat> (2,828)
S5554

>  <Name> (2,828)
Lanatoside C

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (2,828)
free base

>  <CAS> (2,828)
17575-22-3

>  <URL> (2,828)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,829)
3874

>  <Formula> (2,829)
C15H38N2O9S

>  <MolWeight> (2,829)
422.53522

>  <Cat> (2,829)
S5556

>  <Name> (2,829)
(-)-Sparteine Sulfate

>  <Synonyms> (2,829)
N/A

>  <Target> (2,829)
Sodium Channel

>  <Form> (2,829)
sulfate pentahydrate

>  <CAS> (2,829)
6160-12-9

>  <URL> (2,829)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/04092413262D

 16 14  0  0  0  0  0  0  0  0999 V2000
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   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,830)
3876

>  <Formula> (2,830)
C9H16NNaO5

>  <MolWeight> (2,830)
241.21681

>  <Cat> (2,830)
S5558

>  <Name> (2,830)
D-Pantothenate Sodium

>  <Synonyms> (2,830)
N/A

>  <Target> (2,830)
Vitamin

>  <Form> (2,830)
sodium salt

>  <CAS> (2,830)
867-81-2

>  <URL> (2,830)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/04092413262D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8468    4.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6302    5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    2.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    6.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2592    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7532    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  6  0  0  0
 22 23  1  0  0  0  0
  1  6  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 11 12  2  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
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  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,831)
3878

>  <Formula> (2,831)
C24H35ClO9

>  <MolWeight> (2,831)
502.9823

>  <Cat> (2,831)
S5566

>  <Name> (2,831)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,831)
N/A

>  <Target> (2,831)
SGLT

>  <Form> (2,831)
monohydrate

>  <CAS> (2,831)
960404-48-2

>  <URL> (2,831)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5567 Trimethadione.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    3.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    3.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    0.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,832)
3879

>  <Formula> (2,832)
C6H9NO3

>  <MolWeight> (2,832)
143.14056

>  <Cat> (2,832)
S5567

>  <Name> (2,832)
Trimethadione

>  <Synonyms> (2,832)
N/A

>  <Target> (2,832)
Calcium Channel

>  <CAS> (2,832)
127-48-0

>  <URL> (2,832)
http://selleckchem.com/products/trimethadione.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
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  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,833)
3889

>  <Formula> (2,833)
C9H14ClN3O5

>  <MolWeight> (2,833)
279.67756

>  <Cat> (2,833)
S5582

>  <Name> (2,833)
Cytarabine hydrochloride

>  <Synonyms> (2,833)
N/A

>  <Target> (2,833)
DNA/RNA Synthesis

>  <Form> (2,833)
hydrochloride

>  <CAS> (2,833)
69-74-9

>  <URL> (2,833)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/04092413262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,834)
3891

>  <Formula> (2,834)
C10H20O

>  <MolWeight> (2,834)
156.2652

>  <Cat> (2,834)
S5584

>  <Name> (2,834)
Citronellol

>  <Synonyms> (2,834)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (2,834)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (2,834)
free base

>  <CAS> (2,834)
106-22-9

>  <URL> (2,834)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/04092413262D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,835)
3894

>  <Formula> (2,835)
C4H9N3O2

>  <MolWeight> (2,835)
131.13316

>  <Cat> (2,835)
S5588

>  <Name> (2,835)
Creatine

>  <Synonyms> (2,835)
Methylguanidoacetic acid

>  <Target> (2,835)
IFN,JAK

>  <Form> (2,835)
free base

>  <CAS> (2,835)
57-00-1

>  <URL> (2,835)
http://selleckchem.com/products/creatine.html

$$$$
S5594 ¦Á-Terpineol.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6429    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,836)
3895

>  <Formula> (2,836)
C10H18O

>  <MolWeight> (2,836)
154.24932

>  <Cat> (2,836)
S5594

>  <Name> (2,836)
¦Á-Terpineol

>  <Synonyms> (2,836)
N/A

>  <Target> (2,836)
Prostaglandin Receptor

>  <Form> (2,836)
free base

>  <CAS> (2,836)
10482-56-1

>  <URL> (2,836)
http://selleckchem.com/products/alpha-terpineol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/04092413262D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,837)
3896

>  <Formula> (2,837)
C10H16

>  <MolWeight> (2,837)
136.23404

>  <Cat> (2,837)
S5595

>  <Name> (2,837)
3-Carene

>  <Synonyms> (2,837)
Carene, Delta-3-Carene

>  <Target> (2,837)
COX,phosphatase

>  <Form> (2,837)
free base

>  <CAS> (2,837)
13466-78-9

>  <URL> (2,837)
http://selleckchem.com/products/3-carene.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,838)
3897

>  <Formula> (2,838)
C10H16

>  <MolWeight> (2,838)
136.23404

>  <Cat> (2,838)
S5596

>  <Name> (2,838)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
GABA Receptor

>  <Form> (2,838)
free base

>  <CAS> (2,838)
7785-26-4

>  <URL> (2,838)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
UM-164.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,839)
3911

>  <Formula> (2,839)
C30H31F3N8O3S

>  <MolWeight> (2,839)
640.6791496

>  <Cat> (2,839)
S8706

>  <Name> (2,839)
UM-164

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
p38 MAPK,Src

>  <Form> (2,839)
free base

>  <CAS> (2,839)
903564-48-7

>  <URL> (2,839)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  0  0  0  0
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 22  3  1  0  0  0  0
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 14  6  2  0  0  0  0
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 11  9  2  0  0  0  0
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M  END
>  <Mol_ID> (2,840)
3912

>  <Formula> (2,840)
C21H24O6

>  <MolWeight> (2,840)
372.41166

>  <Cat> (2,840)
S3917

>  <Name> (2,840)
Tetrahydrocurcumin

>  <Synonyms> (2,840)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (2,840)
P450 (e.g. CYP17)

>  <CAS> (2,840)
36062-04-1

>  <URL> (2,840)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,841)
3914

>  <Formula> (2,841)
C17H27NO3

>  <MolWeight> (2,841)
293.40118

>  <Cat> (2,841)
S3935

>  <Name> (2,841)
Nonivamide

>  <Synonyms> (2,841)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (2,841)
TRP Channel

>  <Form> (2,841)
free base

>  <CAS> (2,841)
2444-46-4

>  <URL> (2,841)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,842)
3920

>  <Formula> (2,842)
C6H8N2O2S

>  <MolWeight> (2,842)
172.20492

>  <Cat> (2,842)
S4998

>  <Name> (2,842)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,842)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (2,842)
Carbonic Anhydrase

>  <CAS> (2,842)
3306-62-5

>  <URL> (2,842)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/04092413262D

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   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,843)
3922

>  <Formula> (2,843)
C28H23ClF3N7O

>  <MolWeight> (2,843)
565.9767296

>  <Cat> (2,843)
S5205

>  <Name> (2,843)
Nilotinib hydrochloride

>  <Synonyms> (2,843)
AMN-107 HCl

>  <Target> (2,843)
Bcr-Abl

>  <Form> (2,843)
hydrochloride

>  <CAS> (2,843)
923288-95-3

>  <URL> (2,843)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5239 Paroxetine mesylate.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,844)
3923

>  <Formula> (2,844)
C20H24FNO6S

>  <MolWeight> (2,844)
425.4710632

>  <Cat> (2,844)
S5239

>  <Name> (2,844)
Paroxetine mesylate

>  <Synonyms> (2,844)
BRL-29060A mesylate,FG-7051 mesylate

>  <Target> (2,844)
Serotonin Transporter

>  <Form> (2,844)
Mesylate

>  <CAS> (2,844)
217797-14-3

>  <URL> (2,844)
http://selleckchem.com/products/paroxetine-mesylate.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,845)
3924

>  <Formula> (2,845)
C22H23ClN4O7S

>  <MolWeight> (2,845)
522.95862

>  <Cat> (2,845)
S5240

>  <Name> (2,845)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (2,845)
E7080 mesylate

>  <Target> (2,845)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (2,845)
Mesylate

>  <CAS> (2,845)
857890-39-2

>  <URL> (2,845)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5265 TBB.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,846)
3927

>  <Formula> (2,846)
C6HBr4N3

>  <MolWeight> (2,846)
434.70824

>  <Cat> (2,846)
S5265

>  <Name> (2,846)
TBB

>  <Synonyms> (2,846)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (2,846)
Casein Kinase

>  <CAS> (2,846)
17374-26-4

>  <URL> (2,846)
http://selleckchem.com/products/tbb.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/04092413262D

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    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,847)
3928

>  <Formula> (2,847)
C19H26ClNO2

>  <MolWeight> (2,847)
335.86824

>  <Cat> (2,847)
S5267

>  <Name> (2,847)
Nylidrin Hydrochloride

>  <Synonyms> (2,847)
Buphenine HCl

>  <Target> (2,847)
Adrenergic Receptor

>  <Form> (2,847)
hydrochloride

>  <CAS> (2,847)
849-55-8

>  <URL> (2,847)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,848)
3929

>  <Formula> (2,848)
C22H28FN4O6P

>  <MolWeight> (2,848)
494.4530842

>  <Cat> (2,848)
S5272

>  <Name> (2,848)
Toceranib phosphate

>  <Synonyms> (2,848)
Palladia, SU11654

>  <Target> (2,848)
PDGFR,VEGFR

>  <Form> (2,848)
phosphate

>  <CAS> (2,848)
874819-74-6

>  <URL> (2,848)
https://www.selleckchem.com/products/toceranib-phosphate.html

$$$$
S5326 Dolasetron.cdx
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.6201    2.4890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6336    3.8759    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4074    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    4.5605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4218    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958    2.5005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0548    2.4711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358    2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    3.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
3930

>  <Formula> (2,849)
C19H20N2O3

>  <MolWeight> (2,849)
324.3737

>  <Cat> (2,849)
S5326

>  <Name> (2,849)
Dolasetron

>  <Synonyms> (2,849)
MDL-73147EF

>  <Target> (2,849)
5-HT Receptor

>  <Form> (2,849)
free base

>  <CAS> (2,849)
115956-12-2

>  <URL> (2,849)
https://www.selleckchem.com/products/dolasetron.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0540    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1573    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,850)
3934

>  <Formula> (2,850)
C17H19FN2O2

>  <MolWeight> (2,850)
302.3433632

>  <Cat> (2,850)
S5357

>  <Name> (2,850)
Safinamide

>  <Synonyms> (2,850)
EMD-1195686, PNU-15774E

>  <Target> (2,850)
MAO

>  <Form> (2,850)
free base

>  <CAS> (2,850)
133865-89-1

>  <URL> (2,850)
http://selleckchem.com/products/safinamide.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/04092413262D

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    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 14  6  1  0  0  0  0
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  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
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 18 12  1  0  0  0  0
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 19 13  1  0  0  0  0
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 17 25  1  1  0  0  0
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 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,851)
3935

>  <Formula> (2,851)
C15H18N8O5

>  <MolWeight> (2,851)
390.35402

>  <Cat> (2,851)
S5358

>  <Name> (2,851)
Regadenoson

>  <Synonyms> (2,851)
CVT-3146, Lexiscan

>  <Target> (2,851)
Adenosine Receptor

>  <Form> (2,851)
free base

>  <CAS> (2,851)
313348-27-5

>  <URL> (2,851)
http://selleckchem.com/products/regadenoson.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,852)
3938

>  <Formula> (2,852)
C14H19NO

>  <MolWeight> (2,852)
217.30676

>  <Cat> (2,852)
S5369

>  <Name> (2,852)
Ethoxyquin

>  <Synonyms> (2,852)
Santoquin, Santoflex, Quinol

>  <Target> (2,852)
HSP (HSP90)

>  <Form> (2,852)
free base

>  <CAS> (2,852)
91-53-2

>  <URL> (2,852)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319    4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844    7.0046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,853)
3940

>  <Formula> (2,853)
C23H22ClN5O3

>  <MolWeight> (2,853)
451.90548

>  <Cat> (2,853)
S5388

>  <Name> (2,853)
Betrixaban

>  <Synonyms> (2,853)
PRT054021

>  <Target> (2,853)
Factor Xa

>  <Form> (2,853)
free base

>  <CAS> (2,853)
330942-05-7

>  <URL> (2,853)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04092413262D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5687    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    6.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9942    7.0086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,854)
3941

>  <Formula> (2,854)
C27H26ClN5O7

>  <MolWeight> (2,854)
567.97764

>  <Cat> (2,854)
S5389

>  <Name> (2,854)
Betrixaban maleate

>  <Synonyms> (2,854)
N/A

>  <Target> (2,854)
Factor Xa

>  <Form> (2,854)
maleate

>  <CAS> (2,854)
936539-80-9

>  <URL> (2,854)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5393 Cyclofenil.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3129    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    6.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1826    7.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    6.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4102    6.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,855)
3942

>  <Formula> (2,855)
C23H24O4

>  <MolWeight> (2,855)
364.43426

>  <Cat> (2,855)
S5393

>  <Name> (2,855)
Cyclofenil

>  <Synonyms> (2,855)
F-6066; H-3452

>  <Target> (2,855)
Estrogen/progestogen Receptor

>  <Form> (2,855)
free base

>  <CAS> (2,855)
2624-43-3

>  <URL> (2,855)
https://www.selleckchem.com/products/cyclofenil.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,856)
3946

>  <Formula> (2,856)
C22H25ClO7

>  <MolWeight> (2,856)
436.8827

>  <Cat> (2,856)
S5413

>  <Name> (2,856)
Ertugliflozin

>  <Synonyms> (2,856)
MK-8835, PF-04971729

>  <Target> (2,856)
SGLT

>  <Form> (2,856)
free base

>  <CAS> (2,856)
1210344-57-2

>  <URL> (2,856)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
ARQ 531.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,857)
3947

>  <Formula> (2,857)
C25H23ClN4O4

>  <MolWeight> (2,857)
478.92752

>  <Cat> (2,857)
S8711

>  <Name> (2,857)
Nemtabrutinib (ARQ 531)

>  <Synonyms> (2,857)
MK-1026

>  <Target> (2,857)
BTK

>  <Form> (2,857)
free base

>  <CAS> (2,857)
2095393-15-8

>  <URL> (2,857)
https://www.selleckchem.com/products/arq531.html

$$$$
BMS-986205.cdx
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>  <Mol_ID> (2,858)
3948

>  <Formula> (2,858)
C24H24ClFN2O

>  <MolWeight> (2,858)
410.9115632

>  <Cat> (2,858)
S8629

>  <Name> (2,858)
Linrodostat (BMS-986205)

>  <Synonyms> (2,858)
ONO-7701

>  <Target> (2,858)
IDO/TDO

>  <Form> (2,858)
free base

>  <CAS> (2,858)
1923833-60-6

>  <URL> (2,858)
https://www.selleckchem.com/products/bms-986205.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,859)
3949

>  <Formula> (2,859)
C25H19N3O4

>  <MolWeight> (2,859)
425.43606

>  <Cat> (2,859)
S8694

>  <Name> (2,859)
CID16020046

>  <Synonyms> (2,859)
C390-0219

>  <Target> (2,859)
Cannabinoid Receptor

>  <Form> (2,859)
free base

>  <CAS> (2,859)
834903-43-4

>  <URL> (2,859)
https://www.selleckchem.com/products/cid16020046.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/04092413262D

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    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 46  1  1  0  0  0
 35 39  1  0  0  0  0
 35 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  1  0  0  0  0
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 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,860)
3953

>  <Formula> (2,860)
C34H48N2O10S

>  <MolWeight> (2,860)
676.81732

>  <Cat> (2,860)
S5493

>  <Name> (2,860)
Atropine sulfate

>  <Synonyms> (2,860)
Sulfatropinol, Atropette, Tropintran

>  <Target> (2,860)
AChR

>  <Form> (2,860)
sulfate

>  <CAS> (2,860)
55-48-1

>  <URL> (2,860)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,861)
3954

>  <Formula> (2,861)
C10H7N3O4S

>  <MolWeight> (2,861)
265.24528

>  <Cat> (2,861)
S5394

>  <Name> (2,861)
Tizoxanide

>  <Synonyms> (2,861)
Desacetyl-nitazoxanide

>  <Target> (2,861)
HCV Protease

>  <Form> (2,861)
free base

>  <CAS> (2,861)
173903-47-4

>  <URL> (2,861)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5647 Emedastine Difumarate.cdx
csChFnd80/04092413262D

 38 38  0  0  0  0  0  0  0  0999 V2000
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    6.0701    5.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    7.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6868    7.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5  9  2  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 13 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,862)
3955

>  <Formula> (2,862)
C25H34N4O9

>  <MolWeight> (2,862)
534.55886

>  <Cat> (2,862)
S5647

>  <Name> (2,862)
Emedastine Difumarate

>  <Synonyms> (2,862)
Rapimine, Emedastine fumarate

>  <Target> (2,862)
Histamine Receptor

>  <Form> (2,862)
Difumarate

>  <CAS> (2,862)
87233-62-3

>  <URL> (2,862)
http://selleckchem.com/products/emedastine-difumarate.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04092413262D

 59 64  0  0  0  0  0  0  0  0999 V2000
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   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4670    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7728    4.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0555    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1920    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9500    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,863)
3958

>  <Formula> (2,863)
C44H44CaN2O8S4

>  <MolWeight> (2,863)
897.16676

>  <Cat> (2,863)
S5712

>  <Name> (2,863)
Zofenopril calcium

>  <Synonyms> (2,863)
SQ-26991

>  <Target> (2,863)
RAAS

>  <Form> (2,863)
calcium salt

>  <CAS> (2,863)
81938-43-4

>  <URL> (2,863)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
CCT245737.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,864)
3959

>  <Formula> (2,864)
C16H16F3N7O

>  <MolWeight> (2,864)
379.3397496

>  <Cat> (2,864)
S8253

>  <Name> (2,864)
CCT245737

>  <Synonyms> (2,864)
SRA737, PNT-737

>  <Target> (2,864)
Chk

>  <Form> (2,864)
free base

>  <CAS> (2,864)
1489389-18-5

>  <URL> (2,864)
http://selleckchem.com/products/cct245737.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,865)
3961

>  <Formula> (2,865)
C13H21NO3

>  <MolWeight> (2,865)
239.31074

>  <Cat> (2,865)
S5494

>  <Name> (2,865)
Salbutamol

>  <Synonyms> (2,865)
Albuterol

>  <Target> (2,865)
Adrenergic Receptor

>  <Form> (2,865)
free base

>  <CAS> (2,865)
18559-94-9

>  <URL> (2,865)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,866)
3964

>  <Formula> (2,866)
C9H8ClN5S

>  <MolWeight> (2,866)
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>  <Cat> (2,866)
S5537

>  <Name> (2,866)
Tizanidine

>  <Synonyms> (2,866)
N/A

>  <Target> (2,866)
Adrenergic Receptor

>  <CAS> (2,866)
51322-75-9

>  <URL> (2,866)
http://selleckchem.com/products/tizanidine.html

$$$$
S5540 Landiolol hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,867)
3965

>  <Formula> (2,867)
C25H40ClN3O8

>  <MolWeight> (2,867)
546.0534

>  <Cat> (2,867)
S5540

>  <Name> (2,867)
Landiolol hydrochloride

>  <Synonyms> (2,867)
ONO-1101 hydrochloride

>  <Target> (2,867)
Adrenergic Receptor

>  <Form> (2,867)
hydrochloride

>  <CAS> (2,867)
144481-98-1

>  <URL> (2,867)
https://www.selleckchem.com/products/landiolol-hydrochloride.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  2  0  0  0  0
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  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
3966

>  <Formula> (2,868)
C7H5N3O2

>  <MolWeight> (2,868)
163.1335

>  <Cat> (2,868)
S5542

>  <Name> (2,868)
7-Nitroindazole

>  <Synonyms> (2,868)
N/A

>  <Target> (2,868)
NOS

>  <Form> (2,868)
free base

>  <CAS> (2,868)
2942-42-9

>  <URL> (2,868)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2654    2.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6293    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,869)
3967

>  <Formula> (2,869)
C21H25NO4

>  <MolWeight> (2,869)
355.4275

>  <Cat> (2,869)
S5559

>  <Name> (2,869)
Tetrahydropalmatine

>  <Synonyms> (2,869)
Rotundine

>  <Target> (2,869)
Dopamine Receptor

>  <Form> (2,869)
free base

>  <CAS> (2,869)
2934-97-6

>  <URL> (2,869)
http://selleckchem.com/products/tetrahydropalmatine.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,870)
3972

>  <Formula> (2,870)
C32H31BrN2O2

>  <MolWeight> (2,870)
555.50474

>  <Cat> (2,870)
S5623

>  <Name> (2,870)
Bedaquiline

>  <Synonyms> (2,870)
TMC-207, R207910

>  <Target> (2,870)
ATPase

>  <Form> (2,870)
free base

>  <CAS> (2,870)
843663-66-1

>  <URL> (2,870)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/04092413262D

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  7 38  1  0  0  0  0
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M  END
>  <Mol_ID> (2,871)
3974

>  <Formula> (2,871)
C30H34N8O3

>  <MolWeight> (2,871)
554.64276

>  <Cat> (2,871)
S8724

>  <Name> (2,871)
Lazertinib

>  <Synonyms> (2,871)
YH25448,GNS-1480

>  <Target> (2,871)
EGFR

>  <Form> (2,871)
free base

>  <CAS> (2,871)
1903008-80-9

>  <URL> (2,871)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$
S4698 Vitamin K1.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,872)
3976

>  <Formula> (2,872)
C31H46O2

>  <MolWeight> (2,872)
450.69574

>  <Cat> (2,872)
S4698

>  <Name> (2,872)
Vitamin K1

>  <Synonyms> (2,872)
Phyllohydroquinone, Phylloquinone, Phytomenadione, Phytonadione

>  <Target> (2,872)
Vitamin

>  <CAS> (2,872)
84-80-0

>  <URL> (2,872)
https://www.selleckchem.com/products/vitamin-k1.html

$$$$
S5255 Nicardipine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,873)
3980

>  <Formula> (2,873)
C26H29N3O6

>  <MolWeight> (2,873)
479.52496

>  <Cat> (2,873)
S5255

>  <Name> (2,873)
Nicardipine

>  <Synonyms> (2,873)
YC-93

>  <Target> (2,873)
Calcium Channel

>  <CAS> (2,873)
55985-32-5

>  <URL> (2,873)
https://www.selleckchem.com/products/nicardipine.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,874)
3981

>  <Formula> (2,874)
C9H10O5

>  <MolWeight> (2,874)
198.1727

>  <Cat> (2,874)
S5550

>  <Name> (2,874)
Ethyl gallate

>  <Synonyms> (2,874)
Phyllemblin, gallic acid ethyl ester

>  <Target> (2,874)
Bcl-2,Caspase

>  <CAS> (2,874)
831-61-8

>  <URL> (2,874)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,875)
3989

>  <Formula> (2,875)
C52H75N13O14

>  <MolWeight> (2,875)
1106.2306

>  <Cat> (2,875)
P1085

>  <Name> (2,875)
Angiotensin II human Acetate

>  <Target> (2,875)
Angiotensin Receptor

>  <CAS> (2,875)
68521-88-0

>  <URL> (2,875)
https://www.selleckchem.com/products/angiotensin-ii-human-acetate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,876)
3991

>  <Formula> (2,876)
C48H68N14O14S2

>  <MolWeight> (2,876)
1129.26892

>  <Cat> (2,876)
P1084

>  <Name> (2,876)
Desmopressin Acetate

>  <Synonyms> (2,876)
N/A

>  <Target> (2,876)
Vasopressin Receptor

>  <Form> (2,876)
Acetate

>  <CAS> (2,876)
62288-83-9

>  <URL> (2,876)
https://www.selleckchem.com/products/desmopressin-acetate-.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/04092413262D

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 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,877)
3992

>  <Formula> (2,877)
C17H21Cl2N3O3

>  <MolWeight> (2,877)
386.27294

>  <Cat> (2,877)
S2106

>  <Name> (2,877)
Azasetron HCl

>  <Synonyms> (2,877)
Y-25130 HCl

>  <Target> (2,877)
5-HT Receptor

>  <Form> (2,877)
HCl

>  <CAS> (2,877)
123040-16-4

>  <URL> (2,877)
http://selleckchem.com/products/azasetron-hcl.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9604    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,878)
3993

>  <Formula> (2,878)
C22H24N2O7S

>  <MolWeight> (2,878)
460.50016

>  <Cat> (2,878)
S8034

>  <Name> (2,878)
Apremilast (CC-10004)

>  <Synonyms> (2,878)
CC-10004

>  <Target> (2,878)
PDE,TNF-alpha

>  <Form> (2,878)
free base

>  <CAS> (2,878)
608141-41-9

>  <URL> (2,878)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
Edoxaban.cdx
csChFnd80/04092413262D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
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 44 39  1  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,879)
3995

>  <Formula> (2,879)
C31H40ClN7O8S2

>  <MolWeight> (2,879)
738.2744

>  <Cat> (2,879)
S7280

>  <Name> (2,879)
Edoxaban tosylate Monohydrate

>  <Synonyms> (2,879)
DU-176b

>  <Target> (2,879)
Factor Xa

>  <Form> (2,879)
Tosylate hydrate

>  <CAS> (2,879)
1229194-11-9

>  <URL> (2,879)
http://selleckchem.com/products/edoxaban.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/04092413262D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,880)
4007

>  <Formula> (2,880)
C8H6N2O

>  <MolWeight> (2,880)
146.14604

>  <Cat> (2,880)
S9360

>  <Name> (2,880)
4-Hydroxyquinazoline

>  <Synonyms> (2,880)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (2,880)
PARP

>  <Form> (2,880)
free base

>  <CAS> (2,880)
491-36-1

>  <URL> (2,880)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9378 4',5-Dihydroxyflavone.cdx
csChFnd80/04092413262D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,881)
4017

>  <Formula> (2,881)
C15H10O4

>  <MolWeight> (2,881)
254.2375

>  <Cat> (2,881)
S9378

>  <Name> (2,881)
4',5-Dihydroxyflavone

>  <Target> (2,881)
Carbohydrate Metabolism,Lipoxygenase

>  <Form> (2,881)
free base

>  <CAS> (2,881)
6665-67-4

>  <URL> (2,881)
https://www.selleckchem.com/products/4-5-ihydroxyflavone.html

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,882)
4021

>  <Formula> (2,882)
C24H26O7

>  <MolWeight> (2,882)
426.45904

>  <Cat> (2,882)
S9392

>  <Name> (2,882)
Praeruptorin B

>  <Target> (2,882)
Fatty Acid Synthase

>  <CAS> (2,882)
81740-07-0

>  <URL> (2,882)
https://www.selleckchem.com/products/praeruptorin-b.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,883)
4027

>  <Formula> (2,883)
C22H28N2O4

>  <MolWeight> (2,883)
384.46872

>  <Cat> (2,883)
S9400

>  <Name> (2,883)
Rhynchophylline

>  <Synonyms> (2,883)
Mitrinermine

>  <Target> (2,883)
Calcium Channel

>  <Form> (2,883)
free base

>  <CAS> (2,883)
76-66-4

>  <URL> (2,883)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,884)
4031

>  <Formula> (2,884)
C30H40O4

>  <MolWeight> (2,884)
464.6362

>  <Cat> (2,884)
S9404

>  <Name> (2,884)
Pristimerin

>  <Target> (2,884)
Lipase

>  <Form> (2,884)
free base

>  <CAS> (2,884)
1258-84-0

>  <URL> (2,884)
https://www.selleckchem.com/products/pristimerin.html

$$$$
S9409 Kavain.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,885)
4036

>  <Formula> (2,885)
C14H14O3

>  <MolWeight> (2,885)
230.25916

>  <Cat> (2,885)
S9409

>  <Name> (2,885)
Kavain

>  <Synonyms> (2,885)
(+)-Kavain

>  <Target> (2,885)
GABA Receptor

>  <Form> (2,885)
free base

>  <CAS> (2,885)
500-64-1

>  <URL> (2,885)
https://www.selleckchem.com/products/kavain.html

$$$$
S9413 Yangonin.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (2,886)
4040

>  <Formula> (2,886)
C15H14O4

>  <MolWeight> (2,886)
258.26926

>  <Cat> (2,886)
S9413

>  <Name> (2,886)
Yangonin

>  <Synonyms> (2,886)
Y100550

>  <Target> (2,886)
Cannabinoid Receptor,Fungal

>  <Form> (2,886)
free base

>  <CAS> (2,886)
500-62-9

>  <URL> (2,886)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/04092413262D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    5.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6034    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    6.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    6.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8982    5.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056    7.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4524    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438    7.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5881    7.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    8.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8995    7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    9.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366    7.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    6.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246    9.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 14 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 16 23  1  0  0  0  0
 16 38  1  1  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 24 26  1  0  0  0  0
 28 25  1  6  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,887)
4041

>  <Formula> (2,887)
C29H44O8

>  <MolWeight> (2,887)
520.65486

>  <Cat> (2,887)
S9414

>  <Name> (2,887)
Cyasterone

>  <Target> (2,887)
EGFR

>  <Form> (2,887)
free base

>  <CAS> (2,887)
17086-76-9

>  <URL> (2,887)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9416 Triptonide.cdx
csChFnd80/04092413262D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,888)
4042

>  <Formula> (2,888)
C20H22O6

>  <MolWeight> (2,888)
358.38508

>  <Cat> (2,888)
S9416

>  <Name> (2,888)
Triptonide

>  <Target> (2,888)
Wnt/beta-catenin

>  <Form> (2,888)
free base

>  <CAS> (2,888)
38647-11-9

>  <URL> (2,888)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6979    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2100    1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,889)
4046

>  <Formula> (2,889)
C20H20O8

>  <MolWeight> (2,889)
388.368

>  <Cat> (2,889)
S9421

>  <Name> (2,889)
Demethylnobiletin

>  <Synonyms> (2,889)
5-Demethylnobiletin

>  <Target> (2,889)
Leukotriene,Lipoxygenase

>  <Form> (2,889)
free base

>  <CAS> (2,889)
2174-59-6

>  <URL> (2,889)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/04092413262D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.6314   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    8.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    9.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    8.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4797    9.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   10.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   11.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    8.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6901    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9069    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    7.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4210    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    2.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9007    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    7.8148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 35 30  1  0  0  0  0
  8 36  1  0  0  0  0
 31 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 46 50  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  2  0  0  0  0
 51 54  2  0  0  0  0
 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,890)
4049

>  <Formula> (2,890)
C37H44Cl2N2O14

>  <MolWeight> (2,890)
811.65626

>  <Cat> (2,890)
S9424

>  <Name> (2,890)
Liensinine diperchlorate

>  <Target> (2,890)
Autophagy,Mitophagy

>  <Form> (2,890)
free base

>  <CAS> (2,890)
5088-90-4

>  <URL> (2,890)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  7 11  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,891)
4056

>  <Formula> (2,891)
C22H34O3

>  <MolWeight> (2,891)
346.50356

>  <Cat> (2,891)
S9432

>  <Name> (2,891)
Ginkgolic Acid

>  <Target> (2,891)
Histone Acetyltransferase,SUMO

>  <Form> (2,891)
free base

>  <CAS> (2,891)
22910-60-7

>  <URL> (2,891)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2696    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    5.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5016    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    6.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1417    8.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3530    6.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,892)
4059

>  <Formula> (2,892)
C22H26O6

>  <MolWeight> (2,892)
386.43824

>  <Cat> (2,892)
S9436

>  <Name> (2,892)
Pinoresinol dimethyl ether

>  <Target> (2,892)
PDE

>  <Form> (2,892)
free base

>  <CAS> (2,892)
29106-36-3

>  <URL> (2,892)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/04092413262D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    2.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646    2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,893)
4065

>  <Formula> (2,893)
C11H6O4

>  <MolWeight> (2,893)
202.16294

>  <Cat> (2,893)
S9442

>  <Name> (2,893)
Bergaptol

>  <Synonyms> (2,893)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (2,893)
P450 (e.g. CYP17)

>  <Form> (2,893)
free base

>  <CAS> (2,893)
486-60-2

>  <URL> (2,893)
https://www.selleckchem.com/products/bergaptol.html

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,894)
4067

>  <Formula> (2,894)
C20H32O3

>  <MolWeight> (2,894)
320.46628

>  <Cat> (2,894)
S9445

>  <Name> (2,894)
Ginkgolic Acid (C13:0)

>  <Target> (2,894)
Histone Acetyltransferase,SUMO

>  <Form> (2,894)
free base

>  <CAS> (2,894)
20261-38-5

>  <URL> (2,894)
https://www.selleckchem.com/products/ginkgolic-acid-s9445.html

$$$$

csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,895)
4075

>  <Formula> (2,895)
C10H14N4O2

>  <MolWeight> (2,895)
222.24376

>  <Cat> (2,895)
S5836

>  <Name> (2,895)
IBMX

>  <Synonyms> (2,895)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,895)
PDE

>  <Form> (2,895)
Free Base

>  <CAS> (2,895)
28822-58-4

>  <URL> (2,895)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8428    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    2.1007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1019    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,896)
4076

>  <Formula> (2,896)
C9H12N2O4S

>  <MolWeight> (2,896)
244.26758

>  <Cat> (2,896)
S5837

>  <Name> (2,896)
BRL-50481

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
PDE

>  <Form> (2,896)
Free Base

>  <CAS> (2,896)
433695-36-4

>  <URL> (2,896)
http://www.selleckchem.com/products/brl-50481.html

$$$$

csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,897)
4078

>  <Formula> (2,897)
C10H12N2O3

>  <MolWeight> (2,897)
208.21388

>  <Cat> (2,897)
S5839

>  <Name> (2,897)
L-Kynurenine

>  <Synonyms> (2,897)
(S)-Kynurenine

>  <Target> (2,897)
AhR

>  <Form> (2,897)
Free Base

>  <CAS> (2,897)
2922-83-0

>  <URL> (2,897)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/04092413262D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,898)
4079

>  <Formula> (2,898)
C4H11Cl2N2O2P

>  <MolWeight> (2,898)
221.022101

>  <Cat> (2,898)
S5840

>  <Name> (2,898)
Palifosfamide

>  <Synonyms> (2,898)
ZIO-201, Isophosphamide mustard

>  <Target> (2,898)
DNA alkylator

>  <Form> (2,898)
Free Base

>  <CAS> (2,898)
31645-39-3

>  <URL> (2,898)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,899)
4080

>  <Formula> (2,899)
C11H14ClNO3

>  <MolWeight> (2,899)
243.68676

>  <Cat> (2,899)
S5841

>  <Name> (2,899)
DKM 2-93

>  <Synonyms> (2,899)
N/A

>  <Target> (2,899)
E1 Activating

>  <Form> (2,899)
Free Base

>  <CAS> (2,899)
65836-72-8

>  <URL> (2,899)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9784    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    5.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4630    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  3 35  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
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 23 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,900)
4081

>  <Formula> (2,900)
C26H37N5O2

>  <MolWeight> (2,900)
451.60428

>  <Cat> (2,900)
S5842

>  <Name> (2,900)
Cabergoline

>  <Synonyms> (2,900)
FCE-21336

>  <Target> (2,900)
Dopamine Receptor

>  <Form> (2,900)
Free Base

>  <CAS> (2,900)
81409-90-7

>  <URL> (2,900)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04092413262D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.2047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    7.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    4.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4072    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3986    8.4279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,901)
4082

>  <Formula> (2,901)
C25H36N4O10

>  <MolWeight> (2,901)
552.57414

>  <Cat> (2,901)
S5843

>  <Name> (2,901)
Cinitapride Hydrogen Tartrate

>  <Synonyms> (2,901)
N/A

>  <Target> (2,901)
5-HT Receptor

>  <Form> (2,901)
Hydrogen Tartrate

>  <CAS> (2,901)
1207859-16-2

>  <URL> (2,901)
http://www.selleckchem.com/products/cinitapride-hydrogen-tartrate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,902)
4084

>  <Formula> (2,902)
C30H40O

>  <MolWeight> (2,902)
416.638

>  <Cat> (2,902)
S5846

>  <Name> (2,902)
Apocarotenal

>  <Synonyms> (2,902)
N/A

>  <Target> (2,902)
Vitamin

>  <Form> (2,902)
Free Base

>  <CAS> (2,902)
1107-26-2

>  <URL> (2,902)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,903)
4085

>  <Formula> (2,903)
C16H14O2

>  <MolWeight> (2,903)
238.28116

>  <Cat> (2,903)
S5851

>  <Name> (2,903)
4'-Methoxychalcone

>  <Synonyms> (2,903)
N/A

>  <Target> (2,903)
PPAR,TNF-alpha

>  <Form> (2,903)
Free Base

>  <CAS> (2,903)
959-23-9

>  <URL> (2,903)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,904)
4087

>  <Formula> (2,904)
C26H27N5O2

>  <MolWeight> (2,904)
441.52488

>  <Cat> (2,904)
S5858

>  <Name> (2,904)
Vilazodone

>  <Synonyms> (2,904)
EMD-68843, SB-659746A

>  <Target> (2,904)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,904)
Free Base

>  <CAS> (2,904)
163521-12-8

>  <URL> (2,904)
https://www.selleckchem.com/products/vilazodone.html

$$$$

csChFnd80/04092413262D

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 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 22 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
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 35 38  2  0  0  0  0
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 36 40  1  0  0  0  0
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 40 44  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,905)
4088

>  <Formula> (2,905)
C36H41N3O6

>  <MolWeight> (2,905)
611.72724

>  <Cat> (2,905)
S5861

>  <Name> (2,905)
Lercanidipine

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
Calcium Channel

>  <Form> (2,905)
Free Base

>  <CAS> (2,905)
100427-26-7

>  <URL> (2,905)
http://www.selleckchem.com/products/lercanidipine.html

$$$$

csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 12  9  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 16 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,906)
4089

>  <Formula> (2,906)
C14H22ClN3O2

>  <MolWeight> (2,906)
299.79638

>  <Cat> (2,906)
S5862

>  <Name> (2,906)
Metoclopramide

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
Dopamine Receptor

>  <Form> (2,906)
Free Base

>  <CAS> (2,906)
364-62-5

>  <URL> (2,906)
http://www.selleckchem.com/products/metoclopramide.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,907)
4096

>  <Formula> (2,907)
C24H32O4

>  <MolWeight> (2,907)
384.50848

>  <Cat> (2,907)
S5872

>  <Name> (2,907)
Estradiol dipropionate

>  <Synonyms> (2,907)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (2,907)
Estrogen/progestogen Receptor

>  <Form> (2,907)
Free Base

>  <CAS> (2,907)
113-38-2

>  <URL> (2,907)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/04092413262D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090    5.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    4.9043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2721    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  1  6  0  0  0
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 13 15  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,908)
4097

>  <Formula> (2,908)
C17H28BrNO7

>  <MolWeight> (2,908)
438.31072

>  <Cat> (2,908)
S5873

>  <Name> (2,908)
Scopolamine HBr trihydrate

>  <Synonyms> (2,908)
N/A

>  <Target> (2,908)
AChR

>  <Form> (2,908)
HBr trihydrate

>  <CAS> (2,908)
6533-68-2

>  <URL> (2,908)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$

csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,909)
4099

>  <Formula> (2,909)
C10H16ClNO

>  <MolWeight> (2,909)
201.69314

>  <Cat> (2,909)
S5900

>  <Name> (2,909)
Edrophonium chloride

>  <Synonyms> (2,909)
N/A

>  <Target> (2,909)
AChR

>  <Form> (2,909)
chloride

>  <CAS> (2,909)
116-38-1

>  <URL> (2,909)
http://www.selleckchem.com/products/edrophonium-chloride.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,910)
4100

>  <Formula> (2,910)
C48H52F2O11S2

>  <MolWeight> (2,910)
907.0466864

>  <Cat> (2,910)
S5901

>  <Name> (2,910)
Canagliflozin hemihydrate

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
SGLT

>  <Form> (2,910)
hemihydrate

>  <CAS> (2,910)
928672-86-0

>  <URL> (2,910)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,911)
4101

>  <Formula> (2,911)
C6H6Br6

>  <MolWeight> (2,911)
557.53584

>  <Cat> (2,911)
S5902

>  <Name> (2,911)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (2,911)
NSC7908

>  <Target> (2,911)
JAK

>  <Form> (2,911)
Free Base

>  <CAS> (2,911)
1837-91-8

>  <URL> (2,911)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,912)
4102

>  <Formula> (2,912)
C16H15N3O3

>  <MolWeight> (2,912)
297.3086

>  <Cat> (2,912)
S5903

>  <Name> (2,912)
JANEX-1

>  <Synonyms> (2,912)
WHI-P131

>  <Target> (2,912)
JAK

>  <Form> (2,912)
Free Base

>  <CAS> (2,912)
202475-60-3

>  <URL> (2,912)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (2,913)
4103

>  <Formula> (2,913)
C16H13Br2N3O3

>  <MolWeight> (2,913)
455.10072

>  <Cat> (2,913)
S5904

>  <Name> (2,913)
WHI-P97

>  <Synonyms> (2,913)
N/A

>  <Target> (2,913)
JAK

>  <Form> (2,913)
Free Base

>  <CAS> (2,913)
211555-05-4

>  <URL> (2,913)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/04092413262D

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    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,914)
4104

>  <Formula> (2,914)
C8H16N2O4

>  <MolWeight> (2,914)
204.22364

>  <Cat> (2,914)
S5905

>  <Name> (2,914)
Suberohydroxamic acid

>  <Synonyms> (2,914)
suberic bishydroxamic acid

>  <Target> (2,914)
HDAC

>  <Form> (2,914)
Free Base

>  <CAS> (2,914)
38937-66-5

>  <URL> (2,914)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  1  6  1  0  0  0  0
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 10 11  2  0  0  0  0
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  4 10  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  3  0  0  0  0
 23 27  1  6  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
4108

>  <Formula> (2,915)
C19H25N7O2

>  <MolWeight> (2,915)
383.4475

>  <Cat> (2,915)
S5909

>  <Name> (2,915)
Anagliptin

>  <Synonyms> (2,915)
N/A

>  <Target> (2,915)
DPP

>  <Form> (2,915)
Free Base

>  <CAS> (2,915)
739366-20-2

>  <URL> (2,915)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  1 15  1  0  0  0  0
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 14 16  1  6  0  0  0
  1 17  1  1  0  0  0
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  9 19  2  0  0  0  0
 10 20  1  0  0  0  0
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 21 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,916)
4109

>  <Formula> (2,916)
C21H18F3N3O5

>  <MolWeight> (2,916)
449.3799296

>  <Cat> (2,916)
S5911

>  <Name> (2,916)
Bictegravir

>  <Synonyms> (2,916)
GS-9883

>  <Target> (2,916)
COVID-19,Integrase

>  <Form> (2,916)
Free Base

>  <CAS> (2,916)
1611493-60-7

>  <URL> (2,916)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0  0  0  0
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 10  5  2  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,917)
4110

>  <Formula> (2,917)
C21H16N2O2S

>  <MolWeight> (2,917)
360.42894

>  <Cat> (2,917)
S5913

>  <Name> (2,917)
Cambinol

>  <Synonyms> (2,917)
N/A

>  <Target> (2,917)
Phospholipase (e.g. PLA)

>  <Form> (2,917)
Free Base

>  <CAS> (2,917)
14513-15-6

>  <URL> (2,917)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,918)
4111

>  <Formula> (2,918)
C19H21BrN2O3S

>  <MolWeight> (2,918)
437.35064

>  <Cat> (2,918)
S5914

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AK 7

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N/A

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>  <CAS> (2,918)
420831-40-9

>  <URL> (2,918)
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N/A

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OCT

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Free Base

>  <CAS> (2,919)
6019-39-2

>  <URL> (2,919)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/04092413262D

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4113

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C22H26N4O3

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394.46684

>  <Cat> (2,920)
S5916

>  <Name> (2,920)
GSK 5959

>  <Synonyms> (2,920)
N/A

>  <Target> (2,920)
Epigenetic Reader Domain

>  <Form> (2,920)
Free Base

>  <CAS> (2,920)
901245-65-6

>  <URL> (2,920)
http://www.selleckchem.com/products/gsk-5959.html

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csChFnd80/04092413262D

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4114

>  <Formula> (2,921)
C22H23N5O2

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389.45032

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>  <Synonyms> (2,921)
GLPG0778, GSK2586184

>  <Target> (2,921)
JAK

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Free Base

>  <CAS> (2,921)
1206163-45-2

>  <URL> (2,921)
http://www.selleckchem.com/products/solcitinib.html

$$$$

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>  <Target> (2,922)
Sirtuin

>  <Form> (2,922)
Free Base

>  <CAS> (2,922)
374922-43-7

>  <URL> (2,922)
http://www.selleckchem.com/products/cay10602.html

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   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 19 20  1  0  0  0  0
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 11 15  1  0  0  0  0
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  7  9  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,923)
4116

>  <Formula> (2,923)
C18H22ClN5S

>  <MolWeight> (2,923)
375.91878

>  <Cat> (2,923)
S5919

>  <Name> (2,923)
KHS101 hydrochloride

>  <Synonyms> (2,923)
N/A

>  <Target> (2,923)
Microtubule Associated,TACC3

>  <Form> (2,923)
hydrochloride

>  <CAS> (2,923)
1784282-12-7

>  <URL> (2,923)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.4426    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,924)
4117

>  <Formula> (2,924)
C24H24N2O3

>  <MolWeight> (2,924)
388.45896

>  <Cat> (2,924)
S5920

>  <Name> (2,924)
CA-5f

>  <Synonyms> (2,924)
N/A

>  <Target> (2,924)
Autophagy

>  <Form> (2,924)
Free Base

>  <CAS> (2,924)
1370032-19-1

>  <URL> (2,924)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/04092413262D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,925)
4118

>  <Formula> (2,925)
C20H34ClN3O4

>  <MolWeight> (2,925)
415.95466

>  <Cat> (2,925)
S5923

>  <Name> (2,925)
Celiprolol hydrochloride

>  <Synonyms> (2,925)
N/A

>  <Target> (2,925)
Adrenergic Receptor

>  <Form> (2,925)
hydrochloride

>  <CAS> (2,925)
57470-78-7

>  <URL> (2,925)
http://www.selleckchem.com/products/celiprolol-hydrochloride.html

$$$$

csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
   13.0622    1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870    2.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0622    5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
 12 27  1  1  0  0  0
 10 12  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,926)
4120

>  <Formula> (2,926)
C21H27ClN2O5

>  <MolWeight> (2,926)
422.90248

>  <Cat> (2,926)
S5925

>  <Name> (2,926)
Olodaterol hydrochloride

>  <Synonyms> (2,926)
BI-1744 HCl

>  <Target> (2,926)
Adrenergic Receptor

>  <Form> (2,926)
hydrochloride

>  <CAS> (2,926)
869477-96-3

>  <URL> (2,926)
http://www.selleckchem.com/products/olodaterol-hydrochloride.html

$$$$

csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,927)
4121

>  <Formula> (2,927)
C17H27Cl2NO

>  <MolWeight> (2,927)
332.30838

>  <Cat> (2,927)
S5926

>  <Name> (2,927)
Pitolisant hydrochloride

>  <Synonyms> (2,927)
Tiprolisant hydrochloride, BF-2649 HCl

>  <Target> (2,927)
Histamine Receptor

>  <Form> (2,927)
hydrochloride

>  <CAS> (2,927)
903576-44-3

>  <URL> (2,927)
http://www.selleckchem.com/products/pitolisant-hydrochloride.html

$$$$

csChFnd80/04092413262D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,928)
4124

>  <Formula> (2,928)
C13H22O4

>  <MolWeight> (2,928)
242.31138

>  <Cat> (2,928)
S5929

>  <Name> (2,928)
4-Octyl Itaconate

>  <Synonyms> (2,928)
N/A

>  <Target> (2,928)
Nrf2

>  <Form> (2,928)
Free Base

>  <CAS> (2,928)
3133-16-2

>  <URL> (2,928)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/04092413262D

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 14  4  1  0  0  0  0
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  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
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 14 11  1  0  0  0  0
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M  END
>  <Mol_ID> (2,929)
4125

>  <Formula> (2,929)
C14H18Cl2N2O

>  <MolWeight> (2,929)
301.21152

>  <Cat> (2,929)
S5930

>  <Name> (2,929)
PNU 282987 HCl

>  <Synonyms> (2,929)
N/A

>  <Target> (2,929)
AChR

>  <Form> (2,929)
Free Base

>  <CAS> (2,929)
123464-89-1

>  <URL> (2,929)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,930)
4126

>  <Formula> (2,930)
C18H15NO4

>  <MolWeight> (2,930)
309.316

>  <Cat> (2,930)
S5931

>  <Name> (2,930)
BQCA

>  <Synonyms> (2,930)
benzylquinolone carboxylic acid

>  <Target> (2,930)
AChR

>  <Form> (2,930)
Free Base

>  <CAS> (2,930)
338747-41-4

>  <URL> (2,930)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,931)
4127

>  <Formula> (2,931)
C13H15N3O2S

>  <MolWeight> (2,931)
277.3421

>  <Cat> (2,931)
S5933

>  <Name> (2,931)
K 858

>  <Synonyms> (2,931)
N/A

>  <Target> (2,931)
Kinesin

>  <Form> (2,931)
Free Base

>  <CAS> (2,931)
72926-24-0

>  <URL> (2,931)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,932)
4128

>  <Formula> (2,932)
C25H32N2O4

>  <MolWeight> (2,932)
424.53258

>  <Cat> (2,932)
S5935

>  <Name> (2,932)
Alvimopan

>  <Synonyms> (2,932)
LY 246736, ADL 8-2698

>  <Target> (2,932)
Opioid Receptor

>  <Form> (2,932)
Free Base

>  <CAS> (2,932)
156053-89-3

>  <URL> (2,932)
http://www.selleckchem.com/products/alvimopan.html

$$$$

csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,933)
4129

>  <Formula> (2,933)
C19H33NO2

>  <MolWeight> (2,933)
307.47082

>  <Cat> (2,933)
S5950

>  <Name> (2,933)
Fingolimod

>  <Synonyms> (2,933)
FTY-720A, FTY-720

>  <Target> (2,933)
S1P Receptor

>  <Form> (2,933)
Free Base

>  <CAS> (2,933)
162359-55-9

>  <URL> (2,933)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6194    2.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1988    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6150    4.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,934)
4131

>  <Formula> (2,934)
C13H25NO

>  <MolWeight> (2,934)
211.3437

>  <Cat> (2,934)
S6122

>  <Name> (2,934)
Cyclohexanecarboxamide

>  <Synonyms> (2,934)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (2,934)
TRP Channel

>  <Form> (2,934)
Free Base

>  <CAS> (2,934)
39711-79-0

>  <URL> (2,934)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$

csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7431    5.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    5.4555    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,935)
4132

>  <Formula> (2,935)
C17H16N4O2S2

>  <MolWeight> (2,935)
372.46454

>  <Cat> (2,935)
S7302

>  <Name> (2,935)
TEPP-46 (ML265)

>  <Synonyms> (2,935)
CID-44246499, NCGC00186528

>  <Target> (2,935)
PKM

>  <Form> (2,935)
Free Base

>  <CAS> (2,935)
1221186-53-3

>  <URL> (2,935)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,936)
4133

>  <Formula> (2,936)
C16H11Cl2FO2

>  <MolWeight> (2,936)
325.1617432

>  <Cat> (2,936)
S7323

>  <Name> (2,936)
Itanapraced (CHF 5074)

>  <Synonyms> (2,936)
CSP-1103

>  <Target> (2,936)
Secretase,Secretase

>  <Form> (2,936)
Free Base

>  <CAS> (2,936)
749269-83-8

>  <URL> (2,936)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/04092413262D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.6082    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8206    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4288    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7935    5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0996    5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0332    3.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 36 37  1  0  0  0  0
 37 31  1  0  0  0  0
 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,937)
4134

>  <Formula> (2,937)
C25H21F3N6O3S

>  <MolWeight> (2,937)
542.5328496

>  <Cat> (2,937)
S7965

>  <Name> (2,937)
PLX8394

>  <Synonyms> (2,937)
N/A

>  <Target> (2,937)
Raf

>  <Form> (2,937)
Free Base

>  <CAS> (2,937)
1393466-87-9

>  <URL> (2,937)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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HIF

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1672665-49-4

>  <URL> (2,938)
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N/A

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Epigenetic Reader Domain

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Free Base

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18228-17-6

>  <URL> (2,939)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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1196541-47-5

>  <URL> (2,940)
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ATM/ATR

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2088113-98-6

>  <URL> (2,941)
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,942)
4139

>  <Formula> (2,942)
C23H14ClF3N6O

>  <MolWeight> (2,942)
482.8450696

>  <Cat> (2,942)
S8560

>  <Name> (2,942)
Seletalisib (UCB-5857)

>  <Synonyms> (2,942)
N/A

>  <Target> (2,942)
PI3K

>  <Form> (2,942)
Free Base

>  <CAS> (2,942)
1362850-20-1

>  <URL> (2,942)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/04092413262D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,943)
4140

>  <Formula> (2,943)
C16H15FN4O

>  <MolWeight> (2,943)
298.3149032

>  <Cat> (2,943)
S8592

>  <Name> (2,943)
Pamiparib (BGB-290)

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
PARP

>  <Form> (2,943)
Free Base

>  <CAS> (2,943)
1446261-44-4

>  <URL> (2,943)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,944)
4141

>  <Formula> (2,944)
C29H29FN4O

>  <MolWeight> (2,944)
468.5651632

>  <Cat> (2,944)
S8609

>  <Name> (2,944)
Derazantinib(ARQ-087)

>  <Synonyms> (2,944)
N/A

>  <Target> (2,944)
FGFR

>  <Form> (2,944)
Free Base

>  <CAS> (2,944)
1234356-69-4

>  <URL> (2,944)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.5552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,945)
4142

>  <Formula> (2,945)
C13H12ClN3O2

>  <MolWeight> (2,945)
277.70628

>  <Cat> (2,945)
S8641

>  <Name> (2,945)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (2,945)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (2,945)
RIP kinase

>  <Form> (2,945)
racemate

>  <CAS> (2,945)
852391-15-2

>  <URL> (2,945)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,946)
4143

>  <Formula> (2,946)
C24H18ClN3O3

>  <MolWeight> (2,946)
431.87102

>  <Cat> (2,946)
S8654

>  <Name> (2,946)
ex229 (compound 991)

>  <Synonyms> (2,946)
N/A

>  <Target> (2,946)
AMPK

>  <Form> (2,946)
Free Base

>  <CAS> (2,946)
1219739-36-2

>  <URL> (2,946)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,947)
4144

>  <Formula> (2,947)
C24H23FN8O2

>  <MolWeight> (2,947)
474.4902232

>  <Cat> (2,947)
S8679

>  <Name> (2,947)
BTK inhibitor 1 (Compound 27)

>  <Synonyms> (2,947)
N/A

>  <Target> (2,947)
BTK

>  <Form> (2,947)
Free Base

>  <CAS> (2,947)
2230724-66-8

>  <URL> (2,947)
http://www.selleckchem.com/products/btk-inhibitor-1-compound27.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,948)
4145

>  <Formula> (2,948)
C34H34Cl2F3NO3

>  <MolWeight> (2,948)
632.5398696

>  <Cat> (2,948)
S8689

>  <Name> (2,948)
Abequolixron (RGX-104)

>  <Synonyms> (2,948)
N/A

>  <Target> (2,948)
Liver X Receptor

>  <Form> (2,948)
Free Base

>  <CAS> (2,948)
610318-03-1

>  <URL> (2,948)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,949)
4146

>  <Formula> (2,949)
C14H11ClN4S2

>  <MolWeight> (2,949)
334.84694

>  <Cat> (2,949)
S8700

>  <Name> (2,949)
TP0427736 HCl

>  <Synonyms> (2,949)
N/A

>  <Target> (2,949)
TGF-beta/Smad

>  <Form> (2,949)
hydrochloride

>  <CAS> (2,949)
864374-00-5

>  <URL> (2,949)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (2,950)
4147

>  <Formula> (2,950)
C20H21N3O5S

>  <MolWeight> (2,950)
415.46284

>  <Cat> (2,950)
S8714

>  <Name> (2,950)
INCB057643

>  <Synonyms> (2,950)
N/A

>  <Target> (2,950)
Epigenetic Reader Domain

>  <Form> (2,950)
Free Base

>  <CAS> (2,950)
1820889-23-3

>  <URL> (2,950)
http://www.selleckchem.com/products/incb057643.html

$$$$

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2288709-96-4

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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 12 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,955)
4152

>  <Formula> (2,955)
C17H20F3N7O2

>  <MolWeight> (2,955)
411.3816096

>  <Cat> (2,955)
S8738

>  <Name> (2,955)
Bimiralisib (PQR309)

>  <Synonyms> (2,955)
N/A

>  <Target> (2,955)
mTOR,PI3K

>  <Form> (2,955)
Free Base

>  <CAS> (2,955)
1225037-39-7

>  <URL> (2,955)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 15 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,956)
4153

>  <Formula> (2,956)
C26H26FN7O2

>  <MolWeight> (2,956)
487.5287432

>  <Cat> (2,956)
S8741

>  <Name> (2,956)
Avitinib (AC0010)

>  <Synonyms> (2,956)
Abivertinib

>  <Target> (2,956)
BTK,EGFR

>  <Form> (2,956)
Free Base

>  <CAS> (2,956)
1557267-42-1

>  <URL> (2,956)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/04092413262D

 42 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,957)
4154

>  <Formula> (2,957)
C30H30O12

>  <MolWeight> (2,957)
582.552

>  <Cat> (2,957)
S8744

>  <Name> (2,957)
PHY34

>  <Synonyms> (2,957)
N/A

>  <Target> (2,957)
Autophagy

>  <Form> (2,957)
Free Base

>  <CAS> (2,957)
2130033-55-3

>  <URL> (2,957)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/04092413262D

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Naporafenib (LXH254)

>  <Synonyms> (2,958)
N/A

>  <Target> (2,958)
Raf

>  <Form> (2,958)
Free Base

>  <CAS> (2,958)
1800398-38-2

>  <URL> (2,958)
http://www.selleckchem.com/products/lxh254.html

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>  <Formula> (2,959)
C22H18N4

>  <MolWeight> (2,959)
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>  <Cat> (2,959)
S8749

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MBQ-167

>  <Synonyms> (2,959)
N/A

>  <Target> (2,959)
Rho

>  <Form> (2,959)
Free Base

>  <CAS> (2,959)
2097938-73-1

>  <URL> (2,959)
http://www.selleckchem.com/products/mbq-167.html

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>  <Synonyms> (2,960)
N/A

>  <Target> (2,960)
PI3K

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Free Base

>  <CAS> (2,960)
1354690-24-6

>  <URL> (2,960)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

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>  <Synonyms> (2,961)
N/A

>  <Target> (2,961)
FGFR

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>  <CAS> (2,961)
1612888-66-0

>  <URL> (2,961)
http://www.selleckchem.com/products/alofanib-rpt835.html

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M  END
>  <Mol_ID> (2,962)
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>  <Formula> (2,962)
C24H21BrFN5O2

>  <MolWeight> (2,962)
510.3582432

>  <Cat> (2,962)
S8757

>  <Name> (2,962)
Ripretinib (DCC-2618)

>  <Synonyms> (2,962)
N/A

>  <Target> (2,962)
c-Kit,PDGFR

>  <Form> (2,962)
Free Base

>  <CAS> (2,962)
1442472-39-0

>  <URL> (2,962)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,963)
4162

>  <Formula> (2,963)
C43H42N4O6

>  <MolWeight> (2,963)
710.81678

>  <Cat> (2,963)
S8759

>  <Name> (2,963)
S55746

>  <Synonyms> (2,963)
S 055746,BCL201

>  <Target> (2,963)
Bcl-2

>  <Form> (2,963)
Free Base

>  <CAS> (2,963)
1448584-12-0

>  <URL> (2,963)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (2,964)
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>  <MolWeight> (2,964)
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>  <Name> (2,964)
Adavivint (SM04690)

>  <Synonyms> (2,964)
Lorecivivint

>  <Target> (2,964)
Wnt/beta-catenin

>  <Form> (2,964)
Free Base

>  <CAS> (2,964)
1467093-03-3

>  <URL> (2,964)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/04092413262D

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4164

>  <Formula> (2,965)
C16H16N4O2

>  <MolWeight> (2,965)
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>  <Cat> (2,965)
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>  <Name> (2,965)
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>  <Synonyms> (2,965)
N/A

>  <Target> (2,965)
Epigenetic Reader Domain

>  <Form> (2,965)
Free Base

>  <CAS> (2,965)
2229039-45-4

>  <URL> (2,965)
http://www.selleckchem.com/products/zl0420.html

$$$$

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1807988-47-1

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PPAR

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Free Base

>  <CAS> (2,967)
927961-18-0

>  <URL> (2,967)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

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HIF

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1429054-28-3

>  <URL> (2,968)
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csChFnd80/04092413262D

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30950-27-7

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  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,970)
4173

>  <Formula> (2,970)
C29H39NO9

>  <MolWeight> (2,970)
545.62126

>  <Cat> (2,970)
S9015

>  <Name> (2,970)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,970)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,970)
STAT

>  <CAS> (2,970)
26833-87-4

>  <URL> (2,970)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/04092413262D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,971)
4179

>  <Formula> (2,971)
C38H46O8

>  <MolWeight> (2,971)
630.76704

>  <Cat> (2,971)
S9031

>  <Name> (2,971)
Gambogenic acid

>  <Target> (2,971)
EZH1/2,FGFR

>  <Form> (2,971)
free base

>  <CAS> (2,971)
173932-75-7

>  <URL> (2,971)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/04092413262D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (2,972)
4181

>  <Formula> (2,972)
C25H24O12

>  <MolWeight> (2,972)
516.45086

>  <Cat> (2,972)
S9034

>  <Name> (2,972)
Isochlorogenic acid C

>  <Synonyms> (2,972)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (2,972)
ROS

>  <Form> (2,972)
free base

>  <CAS> (2,972)
57378-72-0

>  <URL> (2,972)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    8.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8600    9.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8494    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2121    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1283    9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   10.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9134   10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9032   10.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   10.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178   11.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278   12.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   12.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710   11.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  1  6  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
 14 13  1  1  0  0  0
  1 13  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 27 34  2  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,973)
4182

>  <Formula> (2,973)
C23H28O11

>  <MolWeight> (2,973)
480.46182

>  <Cat> (2,973)
S9039

>  <Name> (2,973)
Albiflorin

>  <Synonyms> (2,973)
OA10410

>  <Target> (2,973)
5-HT Receptor

>  <Form> (2,973)
free base

>  <CAS> (2,973)
39011-90-0

>  <URL> (2,973)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9045 Triptophenolide.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,974)
4184

>  <Formula> (2,974)
C20H24O3

>  <MolWeight> (2,974)
312.40276

>  <Cat> (2,974)
S9045

>  <Name> (2,974)
Triptophenolide

>  <Synonyms> (2,974)
Hypolide

>  <Target> (2,974)
Androgen Receptor

>  <Form> (2,974)
free base

>  <CAS> (2,974)
74285-86-2

>  <URL> (2,974)
https://www.selleckchem.com/products/triptophenolide.html

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/04092413262D

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    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,975)
4185

>  <Formula> (2,975)
C15H14O7

>  <MolWeight> (2,975)
306.26746

>  <Cat> (2,975)
S9048

>  <Name> (2,975)
(+)-Gallocatechin

>  <Synonyms> (2,975)
(2S, 3R)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (2S-trans)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (-)-Gallocatechol; Gallocatechin

>  <Target> (2,975)
Cannabinoid Receptor

>  <Form> (2,975)
free base

>  <CAS> (2,975)
970-73-0

>  <URL> (2,975)
https://www.selleckchem.com/products/gallocatechin.html

$$$$
S9050 Boldine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,976)
4187

>  <Formula> (2,976)
C19H21NO4

>  <MolWeight> (2,976)
327.37434

>  <Cat> (2,976)
S9050

>  <Name> (2,976)
Boldine

>  <Synonyms> (2,976)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (2,976)
Adrenergic Receptor

>  <Form> (2,976)
free base

>  <CAS> (2,976)
476-70-0

>  <URL> (2,976)
https://www.selleckchem.com/products/boldine.html

$$$$
S9065 Songorine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,977)
4202

>  <Formula> (2,977)
C22H31NO3

>  <MolWeight> (2,977)
357.48644

>  <Cat> (2,977)
S9065

>  <Name> (2,977)
Songorine

>  <Synonyms> (2,977)
FS145273

>  <Target> (2,977)
ADC Cytotoxin,GABA Receptor

>  <Form> (2,977)
free base

>  <CAS> (2,977)
509-24-0

>  <URL> (2,977)
https://www.selleckchem.com/products/songorine.html

$$$$
S9069 Jatrorrhizine chloride.cdx
csChFnd80/04092413262D

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  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
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  5 10  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,978)
4206

>  <Formula> (2,978)
C20H20ClNO4

>  <MolWeight> (2,978)
373.8301

>  <Cat> (2,978)
S9069

>  <Name> (2,978)
Jatrorrhizine chloride

>  <Synonyms> (2,978)
Neprotine chloride, Yatrorhizine chloride

>  <Target> (2,978)
AChR

>  <CAS> (2,978)
6681-15-8

>  <URL> (2,978)
https://www.selleckchem.com/products/jatrorrhizine-chloride.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/04092413262D

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  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,979)
4222

>  <Formula> (2,979)
C18H29NO3

>  <MolWeight> (2,979)
307.42776

>  <Cat> (2,979)
S9086

>  <Name> (2,979)
Dihydrocapsaicin

>  <Synonyms> (2,979)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (2,979)
TRP Channel

>  <Form> (2,979)
free base

>  <CAS> (2,979)
19408-84-5

>  <URL> (2,979)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9087 Tenuifolin.cdx
csChFnd80/04092413262D

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 29 18  1  0  0  0  0
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 28 31  1  6  0  0  0
  4 32  1  6  0  0  0
 10 33  1  6  0  0  0
 34 23  1  0  0  0  0
 23 35  2  0  0  0  0
  2 19  1  1  0  0  0
 36 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 41 42  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  6  0  0  0
 18 45  1  1  0  0  0
 38 46  1  1  0  0  0
 46 47  1  0  0  0  0
  1 48  1  1  0  0  0
 24 49  1  0  0  0  0
 20 50  1  0  0  0  0
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M  END
>  <Mol_ID> (2,980)
4223

>  <Formula> (2,980)
C36H56O12

>  <MolWeight> (2,980)
680.82264

>  <Cat> (2,980)
S9087

>  <Name> (2,980)
Tenuifolin

>  <Target> (2,980)
AChR,Beta Amyloid

>  <Form> (2,980)
free base

>  <CAS> (2,980)
20183-47-5

>  <URL> (2,980)
https://www.selleckchem.com/products/tenuifolin.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,981)
4225

>  <Formula> (2,981)
C20H24NO4+

>  <MolWeight> (2,981)
342.40886

>  <Cat> (2,981)
S9089

>  <Name> (2,981)
Magnoflorine

>  <Synonyms> (2,981)
Escholin, Thalictrin

>  <Target> (2,981)
Tyrosinase

>  <Form> (2,981)
free base

>  <CAS> (2,981)
2141-09-5

>  <URL> (2,981)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9090 Corilagin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,982)
4226

>  <Formula> (2,982)
C27H22O18

>  <MolWeight> (2,982)
634.45278

>  <Cat> (2,982)
S9090

>  <Name> (2,982)
Corilagin

>  <Target> (2,982)
Immunology & Inflammation related,TNF-alpha

>  <Form> (2,982)
free base

>  <CAS> (2,982)
23094-69-1

>  <URL> (2,982)
https://www.selleckchem.com/products/corilagin.html

$$$$
S9092 Norisoboldine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,983)
4228

>  <Formula> (2,983)
C18H19NO4

>  <MolWeight> (2,983)
313.34776

>  <Cat> (2,983)
S9092

>  <Name> (2,983)
Norisoboldine

>  <Synonyms> (2,983)
Laurelliptine

>  <Target> (2,983)
AhR

>  <Form> (2,983)
free base

>  <CAS> (2,983)
23599-69-1

>  <URL> (2,983)
https://www.selleckchem.com/products/norisoboldine.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,984)
4232

>  <Formula> (2,984)
C32H50O5

>  <MolWeight> (2,984)
514.7364

>  <Cat> (2,984)
S9097

>  <Name> (2,984)
Alisol B Acetate

>  <Target> (2,984)
Caspase

>  <Form> (2,984)
free base

>  <CAS> (2,984)
26575-95-1

>  <URL> (2,984)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$

csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,985)
4236

>  <Formula> (2,985)
C20H28O5

>  <MolWeight> (2,985)
348.43332

>  <Cat> (2,985)
S9101

>  <Name> (2,985)
Ingenol

>  <Target> (2,985)
PKC

>  <Form> (2,985)
free base

>  <CAS> (2,985)
30220-46-3

>  <URL> (2,985)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9102 Magnolin.cdx
csChFnd80/04092413262D

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   14.8702    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,986)
4237

>  <Formula> (2,986)
C23H28O7

>  <MolWeight> (2,986)
416.46422

>  <Cat> (2,986)
S9102

>  <Name> (2,986)
Magnolin

>  <Target> (2,986)
ERK

>  <CAS> (2,986)
31008-18-1

>  <URL> (2,986)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,987)
4239

>  <Formula> (2,987)
C34H46O18

>  <MolWeight> (2,987)
742.71824

>  <Cat> (2,987)
S9106

>  <Name> (2,987)
Eleutheroside E

>  <Target> (2,987)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (2,987)
free base

>  <CAS> (2,987)
39432-56-9

>  <URL> (2,987)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
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  7 11  2  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,988)
4240

>  <Formula> (2,988)
C16H12O5

>  <MolWeight> (2,988)
284.26348

>  <Cat> (2,988)
S9107

>  <Name> (2,988)
Glycitein

>  <Target> (2,988)
ROS

>  <Form> (2,988)
free base

>  <CAS> (2,988)
40957-83-3

>  <URL> (2,988)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,989)
4244

>  <Formula> (2,989)
C16H12O7

>  <MolWeight> (2,989)
316.26228

>  <Cat> (2,989)
S9111

>  <Name> (2,989)
Isorhamnetin

>  <Synonyms> (2,989)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (2,989)
Tyrosinase

>  <Form> (2,989)
free base

>  <CAS> (2,989)
480-19-3

>  <URL> (2,989)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/04092413262D

 65 73  0  0  0  0  0  0  0  0999 V2000
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>  <Form> (2,990)
free base

>  <CAS> (2,990)
50773-41-6

>  <URL> (2,990)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9137 Erianin.cdx
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>  <MolWeight> (2,991)
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>  <Cat> (2,991)
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>  <Name> (2,991)
Erianin

>  <Target> (2,991)
IDO/TDO

>  <Form> (2,991)
free base

>  <CAS> (2,991)
95041-90-0

>  <URL> (2,991)
https://www.selleckchem.com/products/erianin.html

$$$$
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 51 57  1  1  0  0  0
M  END
>  <Mol_ID> (2,992)
4266

>  <Formula> (2,992)
C41H62O13

>  <MolWeight> (2,992)
762.92318

>  <Cat> (2,992)
S9138

>  <Name> (2,992)
Picfeltarraenin IA

>  <Target> (2,992)
AChR,Complement System

>  <Form> (2,992)
free base

>  <CAS> (2,992)
97230-47-2

>  <URL> (2,992)
https://www.selleckchem.com/products/picfeltarraenin-ia.html

$$$$
S9140 Pulegone.cdx
csChFnd80/04092413262D

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    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,993)
4268

>  <Formula> (2,993)
C10H16O

>  <MolWeight> (2,993)
152.23344

>  <Cat> (2,993)
S9140

>  <Name> (2,993)
Pulegone

>  <Target> (2,993)
TRP Channel

>  <Form> (2,993)
free base

>  <CAS> (2,993)
89-82-7

>  <URL> (2,993)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/04092413262D

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    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 30 35  1  0  0  0  0
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 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,994)
4269

>  <Formula> (2,994)
C37H40N2O6

>  <MolWeight> (2,994)
608.7233

>  <Cat> (2,994)
S9141

>  <Name> (2,994)
Berbamine

>  <Synonyms> (2,994)
BA, BBM

>  <Target> (2,994)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (2,994)
free base

>  <CAS> (2,994)
478-61-5

>  <URL> (2,994)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9142 Sparteine.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.2170    3.8173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1993    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5970    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0884    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    2.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    1.4084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.6137    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  2 21  1  6  0  0  0
M  END
>  <Mol_ID> (2,995)
4270

>  <Formula> (2,995)
C15H26N2

>  <MolWeight> (2,995)
234.38034

>  <Cat> (2,995)
S9142

>  <Name> (2,995)
Sparteine

>  <Target> (2,995)
Sodium Channel

>  <Form> (2,995)
free base

>  <CAS> (2,995)
492-08-0

>  <URL> (2,995)
https://www.selleckchem.com/products/sparteine.html

$$$$
S9149 Benzoylpaeoniflorin.cdx
csChFnd80/04092413262D

 44 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,996)
4274

>  <Formula> (2,996)
C30H32O12

>  <MolWeight> (2,996)
584.56788

>  <Cat> (2,996)
S9149

>  <Name> (2,996)
Benzoylpaeoniflorin

>  <Target> (2,996)
COX

>  <CAS> (2,996)
38642-49-8

>  <URL> (2,996)
https://www.selleckchem.com/products/benzoylpaeoniflorin.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (2,997)
4275

>  <Formula> (2,997)
C37H42N2O6

>  <MolWeight> (2,997)
610.73918

>  <Cat> (2,997)
S9150

>  <Name> (2,997)
Daurisoline

>  <Target> (2,997)
Autophagy

>  <Form> (2,997)
free base

>  <CAS> (2,997)
70553-76-3

>  <URL> (2,997)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9151 Praeruptorin E.cdx
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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 12  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,998)
4276

>  <Formula> (2,998)
C24H28O7

>  <MolWeight> (2,998)
428.47492

>  <Cat> (2,998)
S9151

>  <Name> (2,998)
Praeruptorin E

>  <Target> (2,998)
Calcium Channel

>  <Form> (2,998)
free base

>  <CAS> (2,998)
78478-28-1

>  <URL> (2,998)
https://www.selleckchem.com/products/praeruptorin-e.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/04092413262D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,999)
4279

>  <Formula> (2,999)
C20H19NO5

>  <MolWeight> (2,999)
353.36856

>  <Cat> (2,999)
S9154

>  <Name> (2,999)
Chelidonine

>  <Synonyms> (2,999)
Stylophorin, Helidonine

>  <Target> (2,999)
AChR

>  <Form> (2,999)
free base

>  <CAS> (2,999)
476-32-4

>  <URL> (2,999)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/04092413262D

 59 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,000)
4281

>  <Formula> (3,000)
C41H64O13

>  <MolWeight> (3,000)
764.93906

>  <Cat> (3,000)
S9159

>  <Name> (3,000)
momordin-Ic

>  <Target> (3,000)
SUMO

>  <Form> (3,000)
free base

>  <CAS> (3,000)
96990-18-0

>  <URL> (3,000)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,001)
4283

>  <Formula> (3,001)
C17H16O4

>  <MolWeight> (3,001)
284.30654

>  <Cat> (3,001)
S9162

>  <Name> (3,001)
Rubimaillin

>  <Synonyms> (3,001)
Mollugin

>  <Target> (3,001)
Acyltransferase

>  <CAS> (3,001)
55481-88-4

>  <URL> (3,001)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,002)
4284

>  <Formula> (3,002)
C15H14O4

>  <MolWeight> (3,002)
258.26926

>  <Cat> (3,002)
S9163

>  <Name> (3,002)
Rhapontigenin

>  <Synonyms> (3,002)
Protigenin

>  <Target> (3,002)
P450 (e.g. CYP17)

>  <Form> (3,002)
free base

>  <CAS> (3,002)
500-65-2

>  <URL> (3,002)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9170 Engeletin.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,003)
4289

>  <Formula> (3,003)
C21H22O10

>  <MolWeight> (3,003)
434.39338

>  <Cat> (3,003)
S9170

>  <Name> (3,003)
Engeletin

>  <Synonyms> (3,003)
Dihydrokaempferol 3-rhamnoside

>  <Target> (3,003)
NF-¦ÊB

>  <Form> (3,003)
free base

>  <CAS> (3,003)
572-31-6

>  <URL> (3,003)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/04092413262D

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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,004)
4293

>  <Formula> (3,004)
C11H6O4

>  <MolWeight> (3,004)
202.16294

>  <Cat> (3,004)
S9174

>  <Name> (3,004)
Xanthotoxol

>  <Synonyms> (3,004)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (3,004)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (3,004)
free base

>  <CAS> (3,004)
2009-24-7

>  <URL> (3,004)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9176 Pimpinellin.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,005)
4294

>  <Formula> (3,005)
C13H10O5

>  <MolWeight> (3,005)
246.2155

>  <Cat> (3,005)
S9176

>  <Name> (3,005)
Pimpinellin

>  <Target> (3,005)
GABA Receptor

>  <CAS> (3,005)
131-12-4

>  <URL> (3,005)
https://www.selleckchem.com/products/pimpinellin.html

$$$$
S9179 Catharanthine hemitartrate.cdx
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.7877    8.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3885    9.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026    8.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    9.5262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1709   10.9095    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1568    8.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8178    7.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   10.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    9.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9926   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121    6.7912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5225   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   11.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    6.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    9.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   11.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7486    9.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    5.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9325    8.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8165    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3916    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    6.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  4  1  0  0  0  0
 11 14  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 14 25  1  6  0  0  0
  5 26  1  1  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  1  8  1  1  0  0  0
  9  3  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 29  2  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 30  1  0  0  0  0
 36 29  1  0  0  0  0
  8 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,006)
4296

>  <Formula> (3,006)
C25H30N2O8

>  <MolWeight> (3,006)
486.5143

>  <Cat> (3,006)
S9179

>  <Name> (3,006)
Catharanthine hemitartrate

>  <Target> (3,006)
AChR

>  <Form> (3,006)
free base

>  <CAS> (3,006)
4168-17-6

>  <URL> (3,006)
https://www.selleckchem.com/products/catharanthine-hemitartrate.html

$$$$
S9181 Periplocin.cdx
csChFnd80/04092413262D

 51 57  0  0  0  0  0  0  0  0999 V2000
   13.3244    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5227    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3244    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8186    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5976    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8186    5.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3244    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    6.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6274    4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1857    6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3022    7.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4890    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0118    8.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4762   10.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    1.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    1.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4119    4.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6175    5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    5.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    7.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2059    7.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8311    7.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 50  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
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  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  1  0  0  0
 11 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 26  1  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
 42 46  1  1  0  0  0
 43 47  1  1  0  0  0
 43 45  1  0  0  0  0
 45 48  1  6  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (3,007)
4298

>  <Formula> (3,007)
C36H56O13

>  <MolWeight> (3,007)
696.82204

>  <Cat> (3,007)
S9181

>  <Name> (3,007)
Periplocin

>  <Synonyms> (3,007)
Periplocoside

>  <Target> (3,007)
ATPase

>  <Form> (3,007)
free base

>  <CAS> (3,007)
13137-64-9

>  <URL> (3,007)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,008)
4305

>  <Formula> (3,008)
C21H20O10

>  <MolWeight> (3,008)
432.3775

>  <Cat> (3,008)
S9189

>  <Name> (3,008)
Oroxin A

>  <Synonyms> (3,008)
Baicalein 7-O-glucoside

>  <Target> (3,008)
PPAR

>  <Form> (3,008)
free base

>  <CAS> (3,008)
57396-78-8

>  <URL> (3,008)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/04092413262D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,009)
4306

>  <Formula> (3,009)
C27H30O15

>  <MolWeight> (3,009)
594.5181

>  <Cat> (3,009)
S9190

>  <Name> (3,009)
Oroxin B

>  <Synonyms> (3,009)
Hypocretin-2

>  <Target> (3,009)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (3,009)
free base

>  <CAS> (3,009)
114482-86-9

>  <URL> (3,009)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9194 Toddalolactone.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0668    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    2.8027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7082    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    4.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8034    1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6032    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,010)
4308

>  <Formula> (3,010)
C16H20O6

>  <MolWeight> (3,010)
308.3264

>  <Cat> (3,010)
S9194

>  <Name> (3,010)
Toddalolactone

>  <Target> (3,010)
PAI-1

>  <Form> (3,010)
Toddalolactone

>  <CAS> (3,010)
483-90-9

>  <URL> (3,010)
https://www.selleckchem.com/products/toddalolactone.html

$$$$
S9196 Calceolarioside B.cdx
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,011)
4310

>  <Formula> (3,011)
C23H26O11

>  <MolWeight> (3,011)
478.44594

>  <Cat> (3,011)
S9196

>  <Name> (3,011)
Calceolarioside B

>  <Synonyms> (3,011)
Nuomioside A

>  <Target> (3,011)
Aldose Reductase

>  <Form> (3,011)
free base

>  <CAS> (3,011)
105471-98-5

>  <URL> (3,011)
https://www.selleckchem.com/products/calceolarioside-b.html

$$$$
S9219 Huperzine B.cdx
csChFnd80/04092413262D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.6253    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    2.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    4.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    2.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4178    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2152    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,012)
4320

>  <Formula> (3,012)
C16H20N2O

>  <MolWeight> (3,012)
256.3428

>  <Cat> (3,012)
S9219

>  <Name> (3,012)
Huperzine B

>  <Target> (3,012)
AChR

>  <Form> (3,012)
free base

>  <CAS> (3,012)
103548-82-9

>  <URL> (3,012)
https://www.selleckchem.com/products/huperzine-b.html

$$$$
S9223 Talatisamine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,013)
4324

>  <Formula> (3,013)
C24H39NO5

>  <MolWeight> (3,013)
421.57016

>  <Cat> (3,013)
S9223

>  <Name> (3,013)
Talatisamine

>  <Target> (3,013)
ADC Cytotoxin,Potassium Channel

>  <Form> (3,013)
free base

>  <CAS> (3,013)
20501-56-8

>  <URL> (3,013)
https://www.selleckchem.com/products/talatisamine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,014)
4326

>  <Formula> (3,014)
C16H11N3O2

>  <MolWeight> (3,014)
277.27744

>  <Cat> (3,014)
S2009

>  <Name> (3,014)
Indirubin-3'-monoxime

>  <Synonyms> (3,014)
Indirubin-3'-oxime

>  <Target> (3,014)
CDK

>  <Form> (3,014)
Free Base

>  <CAS> (3,014)
160807-49-8

>  <URL> (3,014)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,015)
4327

>  <Formula> (3,015)
C20H20N4O3S

>  <MolWeight> (3,015)
396.4628

>  <Cat> (3,015)
S2039

>  <Name> (3,015)
IRAK inhibitor 6

>  <Synonyms> (3,015)
N/A

>  <Target> (3,015)
IRAK

>  <Form> (3,015)
Free Base

>  <CAS> (3,015)
1042672-97-8

>  <URL> (3,015)
http://www.selleck.cn/products/irak-inhibitor-6.html

$$$$
S9229 Linderane.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,016)
4332

>  <Formula> (3,016)
C15H16O4

>  <MolWeight> (3,016)
260.28514

>  <Cat> (3,016)
S9229

>  <Name> (3,016)
Linderane

>  <Target> (3,016)
PDE

>  <CAS> (3,016)
13476-25-0

>  <URL> (3,016)
https://www.selleckchem.com/products/linderane.html

$$$$
S9231 Schisanhenol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,017)
4334

>  <Formula> (3,017)
C23H30O6

>  <MolWeight> (3,017)
402.4807

>  <Cat> (3,017)
S9231

>  <Name> (3,017)
Schisanhenol

>  <Synonyms> (3,017)
Gomisin K3

>  <Target> (3,017)
Transferase

>  <Form> (3,017)
free base

>  <CAS> (3,017)
69363-14-0

>  <URL> (3,017)
https://www.selleckchem.com/products/schisanhenol.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,018)
4336

>  <Formula> (3,018)
C26H28O14

>  <MolWeight> (3,018)
564.49212

>  <Cat> (3,018)
S9234

>  <Name> (3,018)
Schaftoside

>  <Target> (3,018)
Lipase,MyD88,TLR

>  <CAS> (3,018)
51938-32-0

>  <URL> (3,018)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9239 Isocorynoxeine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,019)
4339

>  <Formula> (3,019)
C22H26N2O4

>  <MolWeight> (3,019)
382.45284

>  <Cat> (3,019)
S9239

>  <Name> (3,019)
Isocorynoxeine

>  <Synonyms> (3,019)
7-Isocorynoxeine

>  <Target> (3,019)
5-HT Receptor

>  <Form> (3,019)
free base

>  <CAS> (3,019)
51014-29-0

>  <URL> (3,019)
https://www.selleckchem.com/products/isocorynoxeine.html

$$$$
S9241 Polygalaxanthone III.cdx
csChFnd80/04092413262D

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 36 40  1  6  0  0  0
M  END
>  <Mol_ID> (3,020)
4341

>  <Formula> (3,020)
C25H28O15

>  <MolWeight> (3,020)
568.48082

>  <Cat> (3,020)
S9241

>  <Name> (3,020)
Polygalaxanthone III

>  <Target> (3,020)
P450 (e.g. CYP17)

>  <Form> (3,020)
free base

>  <CAS> (3,020)
162857-78-5

>  <URL> (3,020)
https://www.selleckchem.com/products/polygalaxanthone-iii.html

$$$$
S9249 Securinine.cdx
csChFnd80/04092413262D

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    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
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  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (3,021)
4347

>  <Formula> (3,021)
C13H15NO2

>  <MolWeight> (3,021)
217.2637

>  <Cat> (3,021)
S9249

>  <Name> (3,021)
Securinine

>  <Target> (3,021)
GABA Receptor

>  <Form> (3,021)
free base

>  <CAS> (3,021)
5610-40-2

>  <URL> (3,021)
https://www.selleckchem.com/products/securinine.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,022)
4348

>  <Formula> (3,022)
C25H22O10

>  <MolWeight> (3,022)
482.43618

>  <Cat> (3,022)
S9250

>  <Name> (3,022)
Isosilybin

>  <Synonyms> (3,022)
Silymarin, Isosilybinin, Q-100795

>  <Target> (3,022)
P450 (e.g. CYP17)

>  <Form> (3,022)
free base

>  <CAS> (3,022)
72581-71-6

>  <URL> (3,022)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,023)
4349

>  <Formula> (3,023)
C16H14O5

>  <MolWeight> (3,023)
286.27936

>  <Cat> (3,023)
S9251

>  <Name> (3,023)
Oxypeucedanin

>  <Target> (3,023)
Potassium Channel

>  <Form> (3,023)
free base

>  <CAS> (3,023)
737-52-0

>  <URL> (3,023)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9252 Corydaline.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,024)
4350

>  <Formula> (3,024)
C22H27NO4

>  <MolWeight> (3,024)
369.45408

>  <Cat> (3,024)
S9252

>  <Name> (3,024)
Corydaline

>  <Target> (3,024)
AChR

>  <Form> (3,024)
free base

>  <CAS> (3,024)
518-69-4

>  <URL> (3,024)
https://www.selleckchem.com/products/corydaline.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/04092413262D

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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,025)
4355

>  <Formula> (3,025)
C18H18O6

>  <MolWeight> (3,025)
330.33192

>  <Cat> (3,025)
S9257

>  <Name> (3,025)
Acetylshikonin

>  <Target> (3,025)
P450 (e.g. CYP17)

>  <Form> (3,025)
free base

>  <CAS> (3,025)
24502-78-1

>  <URL> (3,025)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8516    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    1.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    5.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    7.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5041    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,026)
4356

>  <Formula> (3,026)
C20H23NO4

>  <MolWeight> (3,026)
341.40092

>  <Cat> (3,026)
S9258

>  <Name> (3,026)
(+)-Isocorynoline

>  <Target> (3,026)
5-HT Receptor

>  <Form> (3,026)
free base

>  <CAS> (3,026)
475-67-2

>  <URL> (3,026)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9260 Nodakenin.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4118    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4118    4.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4260    3.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    3.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0903    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    4.2671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0903    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8534    6.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    5.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926    3.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1 13  1  1  0  0  0
  3  2  1  0  0  0  0
  2 23  1  6  0  0  0
  3 24  1  1  0  0  0
  3  5  1  0  0  0  0
  8  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
 14  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8 26  1  1  0  0  0
  9 14  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  2  0  0  0  0
 17 10  1  0  0  0  0
 11 15  1  1  0  0  0
 19 11  1  0  0  0  0
 12 19  1  0  0  0  0
 20 12  2  0  0  0  0
 15 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 16  1  0  0  0  0
 22 17  2  0  0  0  0
 17 21  1  0  0  0  0
 21 18  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,027)
4358

>  <Formula> (3,027)
C20H24O9

>  <MolWeight> (3,027)
408.39916

>  <Cat> (3,027)
S9260

>  <Name> (3,027)
Nodakenin

>  <Synonyms> (3,027)
(+)-Marmesinin

>  <Target> (3,027)
AChR

>  <Form> (3,027)
free base

>  <CAS> (3,027)
495-31-8

>  <URL> (3,027)
https://www.selleckchem.com/products/nodakenin.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,028)
4365

>  <Formula> (3,028)
C10H13N5O5

>  <MolWeight> (3,028)
283.24072

>  <Cat> (3,028)
S9275

>  <Name> (3,028)
Isoguanosine

>  <Synonyms> (3,028)
Crotonoside

>  <Target> (3,028)
FLT3,HDAC

>  <Form> (3,028)
free base

>  <CAS> (3,028)
1818-71-9

>  <URL> (3,028)
https://www.selleckchem.com/products/isoguanosine.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    3.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    3.9894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 23 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,029)
4366

>  <Formula> (3,029)
C19H21N3O2S

>  <MolWeight> (3,029)
355.45394

>  <Cat> (3,029)
S2070

>  <Name> (3,029)
ISCK03

>  <Synonyms> (3,029)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (3,029)
c-Kit

>  <Form> (3,029)
Free Base

>  <CAS> (3,029)
945526-43-2

>  <URL> (3,029)
http://www.selleck.cn/products/isck03.html

$$$$
S9276 Alisol B.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,030)
4367

>  <Formula> (3,030)
C30H48O4

>  <MolWeight> (3,030)
472.69972

>  <Cat> (3,030)
S9276

>  <Name> (3,030)
Alisol B

>  <Target> (3,030)
Bcl-2,Caspase

>  <Form> (3,030)
free base

>  <CAS> (3,030)
18649-93-9

>  <URL> (3,030)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9284 Aloesin.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,031)
4374

>  <Formula> (3,031)
C19H22O9

>  <MolWeight> (3,031)
394.37258

>  <Cat> (3,031)
S9284

>  <Name> (3,031)
Aloesin

>  <Synonyms> (3,031)
Aloe resin B

>  <Target> (3,031)
Tyrosinase

>  <Form> (3,031)
free base

>  <CAS> (3,031)
30861-27-9

>  <URL> (3,031)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9285 Fargesin.cdx
csChFnd80/04092413262D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,032)
4375

>  <Formula> (3,032)
C21H22O6

>  <MolWeight> (3,032)
370.39578

>  <Cat> (3,032)
S9285

>  <Name> (3,032)
Fargesin

>  <Target> (3,032)
Adrenergic Receptor

>  <Form> (3,032)
free base

>  <CAS> (3,032)
31008-19-2

>  <URL> (3,032)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,033)
4383

>  <Formula> (3,033)
C20H22N2O2

>  <MolWeight> (3,033)
322.40088

>  <Cat> (3,033)
S9294

>  <Name> (3,033)
Gelsemine

>  <Target> (3,033)
GlyR

>  <Form> (3,033)
free base

>  <CAS> (3,033)
509-15-9

>  <URL> (3,033)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/04092413262D

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   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 29  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 35  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 30 19  1  0  0  0  0
 32 30  1  0  0  0  0
 33 36  2  0  0  0  0
 34 26  1  0  0  0  0
 35 43  1  0  0  0  0
 36 31  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 40  1  0  0  0  0
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 44 19  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 28 22  2  0  0  0  0
 35 42  2  0  0  0  0
 32 20  1  0  0  0  0
 25 24  2  0  0  0  0
 31  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,034)
4384

>  <Formula> (3,034)
C38H44N2O6

>  <MolWeight> (3,034)
624.76576

>  <Cat> (3,034)
S9295

>  <Name> (3,034)
Dauricine

>  <Target> (3,034)
NF-¦ÊB

>  <Form> (3,034)
free base

>  <CAS> (3,034)
524-17-4

>  <URL> (3,034)
https://www.selleckchem.com/products/dauricine.html

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/04092413262D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.3278    3.6306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5933    4.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    3.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0209    4.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3984    9.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8174   11.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4523   13.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 30  1  1  0  0  0
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 21  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  4  1  0  0  0  0
 22  3  1  0  0  0  0
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  3  6  1  0  0  0  0
 18  4  1  0  0  0  0
  4 46  1  6  0  0  0
  5 20  1  1  0  0  0
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 10  5  1  0  0  0  0
  6 14  1  0  0  0  0
 13  6  1  0  0  0  0
  6 45  1  6  0  0  0
  9  7  1  0  0  0  0
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 17  8  1  0  0  0  0
  8 44  1  1  0  0  0
  8 15  1  0  0  0  0
  9 29  1  1  0  0  0
  9 11  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 14 12  1  0  0  0  0
 24 13  1  0  0  0  0
 14 34  1  6  0  0  0
 15 18  1  0  0  0  0
 15 35  1  1  0  0  0
 16 37  1  1  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  1  0  0  0
 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
 27 38  1  0  0  0  0
 38 36  1  0  0  0  0
 41 37  1  0  0  0  0
 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (3,035)
4387

>  <Formula> (3,035)
C36H62O9

>  <MolWeight> (3,035)
638.87208

>  <Cat> (3,035)
S9299

>  <Name> (3,035)
Ginsenoside F1

>  <Target> (3,035)
P450 (e.g. CYP17)

>  <Form> (3,035)
free base

>  <CAS> (3,035)
53963-43-2

>  <URL> (3,035)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (3,036)
4391

>  <Formula> (3,036)
C17H26O11

>  <MolWeight> (3,036)
406.38174

>  <Cat> (3,036)
S9307

>  <Name> (3,036)
Shanzhiside methyl ester

>  <Target> (3,036)
Glucagon Receptor

>  <Form> (3,036)
free base

>  <CAS> (3,036)
64421-28-9

>  <URL> (3,036)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9310 Isorhychophylline.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6615    3.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2930    7.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    7.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0020    6.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8644    4.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3242    3.3369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5293    4.0494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5176    5.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126    2.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0816    6.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    3.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8319    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6188    2.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7719    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  2  0  0  0  0
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 12 17  1  0  0  0  0
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 16 17  1  0  0  0  0
  4  9  1  6  0  0  0
 15 18  1  1  0  0  0
  4 13  1  0  0  0  0
 16 19  1  6  0  0  0
  2  3  1  0  0  0  0
 13 20  1  6  0  0  0
  5  6  2  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 18 22  2  0  0  0  0
 11  1  1  0  0  0  0
 19 23  1  0  0  0  0
  1  9  1  0  0  0  0
 18 24  1  0  0  0  0
  4 10  1  1  0  0  0
 24 25  1  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 27  1  0  0  0  0
 12  2  1  0  0  0  0
 27 28  1  0  0  0  0
  6  7  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,037)
4393

>  <Formula> (3,037)
C22H28N2O4

>  <MolWeight> (3,037)
384.46872

>  <Cat> (3,037)
S9310

>  <Name> (3,037)
Isorhychophylline

>  <Synonyms> (3,037)
IsoRhy, 7-Isorhyncophylline

>  <Target> (3,037)
Autophagy

>  <Form> (3,037)
free base

>  <CAS> (3,037)
6859-01-4

>  <URL> (3,037)
https://www.selleckchem.com/products/isorhychophylline.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
4398

>  <Formula> (3,038)
C21H22O7

>  <MolWeight> (3,038)
386.39518

>  <Cat> (3,038)
S9315

>  <Name> (3,038)
Praeruptorin A

>  <Target> (3,038)
Akt,Calcium Channel,p38 MAPK

>  <Form> (3,038)
free base

>  <CAS> (3,038)
73069-25-7

>  <URL> (3,038)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9321 Topotecan.cdx
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1189    5.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1326    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (3,039)
4403

>  <Formula> (3,039)
C23H23N3O5

>  <MolWeight> (3,039)
421.44582

>  <Cat> (3,039)
S9321

>  <Name> (3,039)
Topotecan

>  <Synonyms> (3,039)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (3,039)
Topoisomerase

>  <Form> (3,039)
free base

>  <CAS> (3,039)
123948-87-8

>  <URL> (3,039)
https://www.selleckchem.com/products/topotecan.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/04092413262D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  5 12  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 22  1  6  0  0  0
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 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,040)
4409

>  <Formula> (3,040)
C20H26N2O2

>  <MolWeight> (3,040)
326.43264

>  <Cat> (3,040)
S5371

>  <Name> (3,040)
Ajmaline

>  <Synonyms> (3,040)
Cardiorythmine, Tachmalin

>  <Target> (3,040)
Potassium Channel

>  <Form> (3,040)
free base

>  <CAS> (3,040)
4360-12-7

>  <URL> (3,040)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5385 Imidafenacin.cdx
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.7591    6.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    9.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5604    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1889    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
 11  2  1  0  0  0  0
  4  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  7  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6  9  1  0  0  0  0
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 16 10  2  0  0  0  0
 18 10  1  0  0  0  0
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 17 11  2  0  0  0  0
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 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,041)
4411

>  <Formula> (3,041)
C20H21N3O

>  <MolWeight> (3,041)
319.40024

>  <Cat> (3,041)
S5385

>  <Name> (3,041)
Imidafenacin

>  <Synonyms> (3,041)
KRP-197, ONO-8025

>  <Target> (3,041)
AChR

>  <Form> (3,041)
free base

>  <CAS> (3,041)
170105-16-5

>  <URL> (3,041)
https://www.selleckchem.com/products/imidafenacin.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    0.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,042)
4412

>  <Formula> (3,042)
C18H19Cl2NS

>  <MolWeight> (3,042)
352.32116

>  <Cat> (3,042)
S5399

>  <Name> (3,042)
Chlorprothixene hydrochloride

>  <Synonyms> (3,042)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (3,042)
Dopamine Receptor

>  <Form> (3,042)
free base

>  <CAS> (3,042)
6469-93-8

>  <URL> (3,042)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5400 3-chloro-5-hydroxybenzoic Acid.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,043)
4413

>  <Formula> (3,043)
C7H5ClO3

>  <MolWeight> (3,043)
172.5658

>  <Cat> (3,043)
S5400

>  <Name> (3,043)
3-chloro-5-hydroxybenzoic Acid

>  <Target> (3,043)
GPR

>  <Form> (3,043)
free base

>  <CAS> (3,043)
53984-36-4

>  <URL> (3,043)
https://www.selleckchem.com/products/3-chloro-5-hydroxybenzoic-acid.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,044)
4414

>  <Formula> (3,044)
C19H17N2NaO4S

>  <MolWeight> (3,044)
392.40405

>  <Cat> (3,044)
S5418

>  <Name> (3,044)
Parecoxib Sodium

>  <Synonyms> (3,044)
SC-69124 Sodium

>  <Target> (3,044)
COX

>  <Form> (3,044)
free base

>  <CAS> (3,044)
198470-85-8

>  <URL> (3,044)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0004    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2460    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2750    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
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 26 30  2  0  0  0  0
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 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,045)
4417

>  <Formula> (3,045)
C24H26N6O3

>  <MolWeight> (3,045)
446.50164

>  <Cat> (3,045)
S5581

>  <Name> (3,045)
Olmesartan

>  <Synonyms> (3,045)
RNH-6270

>  <Target> (3,045)
Angiotensin Receptor

>  <Form> (3,045)
free base

>  <CAS> (3,045)
144689-24-7

>  <URL> (3,045)
https://www.selleckchem.com/products/olmesartan.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,046)
4419

>  <Formula> (3,046)
C20H30O

>  <MolWeight> (3,046)
286.4516

>  <Cat> (3,046)
S5592

>  <Name> (3,046)
Vitamin A

>  <Synonyms> (3,046)
Retinol

>  <Target> (3,046)
Vitamin

>  <Form> (3,046)
free base

>  <CAS> (3,046)
68-26-8

>  <URL> (3,046)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5238 Solifenacin.cdx
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  1  0  0  0
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 20 24  1  0  0  0  0
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 25 13  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,047)
4420

>  <Formula> (3,047)
C23H26N2O2

>  <MolWeight> (3,047)
362.46474

>  <Cat> (3,047)
S5238

>  <Name> (3,047)
Solifenacin (YM905)

>  <Target> (3,047)
AChR

>  <Form> (3,047)
free base

>  <CAS> (3,047)
242478-37-1

>  <URL> (3,047)
https://www.selleckchem.com/products/solifenacin.html

$$$$
S5386 7-Dehydrocholesterol.cdx
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.3074    2.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0864    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    4.2189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,048)
4423

>  <Formula> (3,048)
C27H44O

>  <MolWeight> (3,048)
384.63766

>  <Cat> (3,048)
S5386

>  <Name> (3,048)
7-Dehydrocholesterol

>  <Synonyms> (3,048)
7-DHC, Provitamin D3

>  <Target> (3,048)
Vitamin

>  <Form> (3,048)
free base

>  <CAS> (3,048)
434-16-2

>  <URL> (3,048)
https://www.selleckchem.com/products/7-dehydrocholesterol.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0677    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,049)
4426

>  <Formula> (3,049)
C9H6O3

>  <MolWeight> (3,049)
162.14214

>  <Cat> (3,049)
S5548

>  <Name> (3,049)
7-Hydroxy-4-chromone

>  <Synonyms> (3,049)
7-Hydroxy-4-benzopyrone

>  <Target> (3,049)
Src

>  <Form> (3,049)
free base

>  <CAS> (3,049)
59887-89-7

>  <URL> (3,049)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5564 Xylazine.cdx
csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,050)
4427

>  <Formula> (3,050)
C12H16N2S

>  <MolWeight> (3,050)
220.33384

>  <Cat> (3,050)
S5564

>  <Name> (3,050)
Xylazine

>  <Target> (3,050)
Adrenergic Receptor

>  <Form> (3,050)
free base

>  <CAS> (3,050)
7361-61-7

>  <URL> (3,050)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5568 Tocofersolan.cdx
csChFnd80/04092413262D

 42 42  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 15  1  0  0  0  0
 21 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
A   42
n
M  END
>  <Mol_ID> (3,051)
4428

>  <Formula> (3,051)
C35H58O6R

>  <MolWeight> (3,051)
574.83142

>  <Cat> (3,051)
S5568

>  <Name> (3,051)
Tocofersolan

>  <Synonyms> (3,051)
Tocophersolan

>  <Target> (3,051)
Vitamin

>  <Form> (3,051)
free base

>  <CAS> (3,051)
9002-96-4

>  <URL> (3,051)
https://www.selleckchem.com/products/tocofersolan.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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 25 26  1  0  0  0  0
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 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,052)
4430

>  <Formula> (3,052)
C21H20ClN3O3S

>  <MolWeight> (3,052)
429.9198

>  <Cat> (3,052)
S5627

>  <Name> (3,052)
Amsacrine hydrochloride

>  <Synonyms> (3,052)
m-AMSA, acridinyl anisidide

>  <Target> (3,052)
Topoisomerase

>  <Form> (3,052)
free base

>  <CAS> (3,052)
54301-15-4

>  <URL> (3,052)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5701 Alvimopan dihydrate.cdx
csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.7373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1478    3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1390    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3879    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 22  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
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 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,053)
4431

>  <Formula> (3,053)
C25H36N2O6

>  <MolWeight> (3,053)
460.56314

>  <Cat> (3,053)
S5701

>  <Name> (3,053)
Alvimopan dihydrate (LY246736 dihydrate)

>  <Target> (3,053)
Opioid Receptor

>  <Form> (3,053)
free base

>  <CAS> (3,053)
170098-38-1

>  <URL> (3,053)
https://www.selleckchem.com/products/alvimopan-dihydrate.html

$$$$
S9500 Valbenazine tosylate.cdx
csChFnd80/04092413262D

 53 55  0  0  0  0  0  0  0  0999 V2000
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 14  5  1  1  0  0  0
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 13  6  1  0  0  0  0
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 49 44  1  0  0  0  0
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 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,054)
4432

>  <Formula> (3,054)
C38H54N2O10S2

>  <MolWeight> (3,054)
762.97276

>  <Cat> (3,054)
S9500

>  <Name> (3,054)
Valbenazine tosylate

>  <Synonyms> (3,054)
NBI-98854

>  <Target> (3,054)
VMAT

>  <Form> (3,054)
free base

>  <CAS> (3,054)
1639208-54-0

>  <URL> (3,054)
https://www.selleckchem.com/products/valbenazine-tosylate.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,055)
4438

>  <Formula> (3,055)
C9H12N2O5

>  <MolWeight> (3,055)
228.20198

>  <Cat> (3,055)
S5505

>  <Name> (3,055)
2¡¯-deoxyuridine

>  <Synonyms> (3,055)
dU, 2'-dU

>  <Target> (3,055)
DNA/RNA Synthesis

>  <CAS> (3,055)
951-78-0

>  <URL> (3,055)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/04092413262D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (3,056)
4439

>  <Formula> (3,056)
C26H33NO9

>  <MolWeight> (3,056)
503.54152

>  <Cat> (3,056)
S5507

>  <Name> (3,056)
Trimebutine maleate

>  <Synonyms> (3,056)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (3,056)
Opioid Receptor

>  <CAS> (3,056)
34140-59-5

>  <URL> (3,056)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5539 Olprinone.cdx
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0801    2.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    2.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    4.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    2.8412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    4.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    4.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214    4.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    3.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,057)
4440

>  <Formula> (3,057)
C14H10N4O

>  <MolWeight> (3,057)
250.2554

>  <Cat> (3,057)
S5539

>  <Name> (3,057)
Olprinone

>  <Target> (3,057)
PDE

>  <Form> (3,057)
free base

>  <CAS> (3,057)
106730-54-5

>  <URL> (3,057)
https://www.selleckchem.com/products/olprinone.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/04092413262D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 14  1  0  0  0  0
  7  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (3,058)
4443

>  <Formula> (3,058)
C24H29N2O8PR

>  <MolWeight> (3,058)
504.469421

>  <Cat> (3,058)
S5703

>  <Name> (3,058)
Carvedilol Phosphate

>  <Target> (3,058)
Adrenergic Receptor

>  <Form> (3,058)
Phosphate

>  <CAS> (3,058)
610309-89-2

>  <URL> (3,058)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5288 Estropipate.cdx
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2807    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6990    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4869    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    4.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0871    2.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718    5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7233    6.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9234    3.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3713    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835    3.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835    1.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    3.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,059)
4446

>  <Formula> (3,059)
C22H32N2O5S

>  <MolWeight> (3,059)
436.56488

>  <Cat> (3,059)
S5288

>  <Name> (3,059)
Estropipate

>  <Synonyms> (3,059)
Piperazine estrone sulfate, Estrone sulfate piperazine salt, Pipestrone

>  <Target> (3,059)
Estrogen/progestogen Receptor

>  <CAS> (3,059)
7280-37-7

>  <URL> (3,059)
https://www.selleckchem.com/products/estropipate.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/04092413262D

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4451

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C25H33Cl2N5O2

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506.46782

>  <Cat> (3,060)
S5398

>  <Name> (3,060)
Nefazodone hydrochloride

>  <Synonyms> (3,060)
BMY-13754-1

>  <Target> (3,060)
5-HT Receptor

>  <Form> (3,060)
free base

>  <CAS> (3,060)
82752-99-6

>  <URL> (3,060)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/04092413262D

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4453

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S5577

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6-Biopterin

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L-Biopterin, L-Erythro-Biopterin

>  <Target> (3,061)
NOS

>  <Form> (3,061)
free base

>  <CAS> (3,061)
22150-76-1

>  <URL> (3,061)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S9327 Carboprost.cdx
csChFnd80/04092413262D

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4455

>  <Formula> (3,062)
C21H36O5

>  <MolWeight> (3,062)
368.50754

>  <Cat> (3,062)
S9327

>  <Name> (3,062)
Carboprost

>  <Target> (3,062)
Prostaglandin Receptor

>  <Form> (3,062)
free base

>  <CAS> (3,062)
35700-23-3

>  <URL> (3,062)
https://www.selleckchem.com/products/carboprost.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,063)
4456

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C10H14O2

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166.21696

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S4997

>  <Name> (3,063)
4-Butylresorcinol

>  <Synonyms> (3,063)
4-n-Butylresorcinol, Rucinol

>  <Target> (3,063)
Tyrosinase

>  <CAS> (3,063)
18979-61-8

>  <URL> (3,063)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04092413262D

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4457

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C14H14N2O

>  <MolWeight> (3,064)
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S5416

>  <Name> (3,064)
Metyrapone

>  <Synonyms> (3,064)
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>  <Target> (3,064)
P450 (e.g. CYP17)

>  <Form> (3,064)
free base

>  <CAS> (3,064)
54-36-4

>  <URL> (3,064)
https://www.selleckchem.com/products/metyrapone.html

$$$$
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csChFnd80/04092413262D

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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,065)
4465

>  <Formula> (3,065)
C18H18O5

>  <MolWeight> (3,065)
314.33252

>  <Cat> (3,065)
S5600

>  <Name> (3,065)
Flavokawain A

>  <Synonyms> (3,065)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (3,065)
Bcl-2,IAP,Survivin

>  <Form> (3,065)
free base

>  <CAS> (3,065)
3420-72-2

>  <URL> (3,065)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5478 Dantrolene sodium.cdx
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0763    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    3.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    3.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    5.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2876    4.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    5.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    1.3848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.9391    5.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0894    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9365    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6411    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1965    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9726    4.3498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9178    2.9106    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4429    6.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    2.8608    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,066)
4475

>  <Formula> (3,066)
C14H9N4NaO5

>  <MolWeight> (3,066)
336.23483

>  <Cat> (3,066)
S5478

>  <Name> (3,066)
Dantrolene sodium

>  <Synonyms> (3,066)
F 440

>  <Target> (3,066)
ADC Cytotoxin,Calcium Channel

>  <Form> (3,066)
free base

>  <CAS> (3,066)
14663-23-1

>  <URL> (3,066)
https://www.selleckchem.com/products/s5478-dantrolene-sodium.html

$$$$
S5617 Myristic Acid.cdx
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  6  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,067)
4478

>  <Formula> (3,067)
C14H28O2

>  <MolWeight> (3,067)
228.37092

>  <Cat> (3,067)
S5617

>  <Name> (3,067)
Myristic Acid

>  <Synonyms> (3,067)
Tetradecanoic acid

>  <Target> (3,067)
Src

>  <Form> (3,067)
free base

>  <CAS> (3,067)
544-63-8

>  <URL> (3,067)
https://www.selleckchem.com/products/myristic-acid.html

$$$$
S5619 Betahistine.cdx
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,068)
4479

>  <Formula> (3,068)
C8H12N2

>  <MolWeight> (3,068)
136.19428

>  <Cat> (3,068)
S5619

>  <Name> (3,068)
Betahistine

>  <Target> (3,068)
Histamine Receptor

>  <Form> (3,068)
free base

>  <CAS> (3,068)
5638-76-6

>  <URL> (3,068)
https://www.selleckchem.com/products/betahistine.html

$$$$
S9027 Corynoxine.cdx
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7181    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    6.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9305    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1430    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    7.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    4.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  3  1  1  0  0  0  0
  1  8  1  1  0  0  0
 12  1  1  0  0  0  0
  6  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  1  0  0  0
 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  1  0  0  0
 19 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 26 20  2  0  0  0  0
 21 27  2  0  0  0  0
 25 22  1  0  0  0  0
 27 26  1  0  0  0  0
  3 28  1  6  0  0  0
  2 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,069)
4485

>  <Formula> (3,069)
C22H28N2O4

>  <MolWeight> (3,069)
384.46872

>  <Cat> (3,069)
S9027

>  <Name> (3,069)
Corynoxine

>  <Synonyms> (3,069)
FC74140

>  <Target> (3,069)
Autophagy

>  <Form> (3,069)
free base

>  <CAS> (3,069)
6877-32-3

>  <URL> (3,069)
https://www.selleckchem.com/products/corynoxine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    1.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6968    5.6138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
M  END
>  <Mol_ID> (3,070)
4490

>  <Formula> (3,070)
C13H18Br2N2O

>  <MolWeight> (3,070)
378.10282

>  <Cat> (3,070)
S5710

>  <Name> (3,070)
Ambroxol

>  <Target> (3,070)
Sodium Channel

>  <CAS> (3,070)
18683-91-5

>  <URL> (3,070)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S9024 AKBA.cdx
csChFnd80/04092413262D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2032    5.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0333    7.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8653    6.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  1  6  0  0  0
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 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,071)
4491

>  <Formula> (3,071)
C32H48O5

>  <MolWeight> (3,071)
512.72052

>  <Cat> (3,071)
S9024

>  <Name> (3,071)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (3,071)
FA42758

>  <Target> (3,071)
Lipoxygenase

>  <CAS> (3,071)
67416-61-9

>  <URL> (3,071)
https://www.selleckchem.com/products/akba.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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  5  1  1  0  0  0  0
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  6  2  1  0  0  0  0
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 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
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 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (3,072)
4495

>  <Formula> (3,072)
C16H10O7

>  <MolWeight> (3,072)
314.2464

>  <Cat> (3,072)
S9042

>  <Name> (3,072)
Wedelolactone

>  <Synonyms> (3,072)
FW73945

>  <Target> (3,072)
Caspase,I¦ÊB/IKK

>  <Form> (3,072)
free base

>  <CAS> (3,072)
524-12-9

>  <URL> (3,072)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9010 Bevirimat.cdx
csChFnd80/04092413262D

 46 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,073)
4498

>  <Formula> (3,073)
C36H56O6

>  <MolWeight> (3,073)
584.82624

>  <Cat> (3,073)
S9010

>  <Name> (3,073)
Bevirimat

>  <Synonyms> (3,073)
MPC-4326, PA-457, YK-FH312

>  <Target> (3,073)
HIV Protease

>  <Form> (3,073)
free base

>  <CAS> (3,073)
174022-42-5

>  <URL> (3,073)
https://www.selleckchem.com/products/bevirimat.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,074)
4501

>  <Formula> (3,074)
C21H20O11

>  <MolWeight> (3,074)
448.3769

>  <Cat> (3,074)
S9018

>  <Name> (3,074)
Luteoloside

>  <Synonyms> (3,074)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (3,074)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (3,074)
free base

>  <CAS> (3,074)
5373-11-5

>  <URL> (3,074)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/04092413262D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.2678   13.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
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  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 16 17  1  1  0  0  0
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 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 13  4  1  1  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  1  0  0  0
 38 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  1  0  0  0
 39 53  1  6  0  0  0
 48 54  1  1  0  0  0
 24  1  1  1  0  0  0
  2  1  1  1  0  0  0
 30 55  1  6  0  0  0
 50 56  1  6  0  0  0
 33 57  1  1  0  0  0
 38 58  1  6  0  0  0
 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (3,075)
4503

>  <Formula> (3,075)
C42H72O13

>  <MolWeight> (3,075)
785.01328

>  <Cat> (3,075)
S9021

>  <Name> (3,075)
(20R)Ginsenoside Rg3

>  <Synonyms> (3,075)
OG15964

>  <Target> (3,075)
ROS

>  <Form> (3,075)
free base

>  <CAS> (3,075)
38243-03-7

>  <URL> (3,075)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  1  0  0  0
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 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 24  1  0  0  0  0
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 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
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 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (3,076)
4505

>  <Formula> (3,076)
C30H48O4

>  <MolWeight> (3,076)
472.69972

>  <Cat> (3,076)
S9040

>  <Name> (3,076)
Maslinic acid

>  <Synonyms> (3,076)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (3,076)
NF-¦ÊB

>  <Form> (3,076)
free base

>  <CAS> (3,076)
4373-41-5

>  <URL> (3,076)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/04092413262D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.4158    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2656    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,077)
4506

>  <Formula> (3,077)
C17H24Cl2N4O

>  <MolWeight> (3,077)
371.30466

>  <Cat> (3,077)
S5663

>  <Name> (3,077)
Minaprine dihydrochloride

>  <Target> (3,077)
MAO

>  <Form> (3,077)
free base

>  <CAS> (3,077)
25905-77-5

>  <URL> (3,077)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5668 Chlorindione.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8395    2.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,078)
4507

>  <Formula> (3,078)
C15H9ClO2

>  <MolWeight> (3,078)
256.68376

>  <Cat> (3,078)
S5668

>  <Name> (3,078)
Chlorindione

>  <Target> (3,078)
Vitamin

>  <Form> (3,078)
free base

>  <CAS> (3,078)
1146-99-2

>  <URL> (3,078)
https://www.selleckchem.com/products/chlorindione.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,079)
4511

>  <Formula> (3,079)
C44H43ClN2O8

>  <MolWeight> (3,079)
763.27382

>  <Cat> (3,079)
S5649

>  <Name> (3,079)
Hydroxyzine pamoate

>  <Target> (3,079)
Histamine Receptor

>  <Form> (3,079)
free base

>  <CAS> (3,079)
10246-75-0

>  <URL> (3,079)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,080)
4513

>  <Formula> (3,080)
C16H14N2O2

>  <MolWeight> (3,080)
266.29456

>  <Cat> (3,080)
S2115

>  <Name> (3,080)
RG 13022

>  <Synonyms> (3,080)
Tyrphostin RG13022

>  <Target> (3,080)
EGFR

>  <Form> (3,080)
Free Base

>  <CAS> (3,080)
136831-48-6

>  <URL> (3,080)
http://www.selleck.cn/products/rg-13022.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,081)
4514

>  <Formula> (3,081)
C13H22N4O3S

>  <MolWeight> (3,081)
314.40378

>  <Cat> (3,081)
S5662

>  <Name> (3,081)
Ranitidine

>  <Synonyms> (3,081)
AH-19065

>  <Target> (3,081)
Histamine Receptor

>  <Form> (3,081)
free base

>  <CAS> (3,081)
66357-35-5

>  <URL> (3,081)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/04092413262D

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   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,082)
4515

>  <Formula> (3,082)
C18H24ClNO

>  <MolWeight> (3,082)
305.84226

>  <Cat> (3,082)
S5664

>  <Name> (3,082)
Orphenadrine Hydrochloride

>  <Target> (3,082)
NMDAR

>  <Form> (3,082)
free base

>  <CAS> (3,082)
341-69-5

>  <URL> (3,082)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S9376 Benzylacetone.cdx
csChFnd80/04092413262D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4385    2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,083)
4531

>  <Formula> (3,083)
C10H12O

>  <MolWeight> (3,083)
148.20168

>  <Cat> (3,083)
S9376

>  <Name> (3,083)
Benzylacetone

>  <Synonyms> (3,083)
4-Phenyl-2-butanone, Methyl 2-phenylethyl ketone

>  <Target> (3,083)
Tyrosinase

>  <Form> (3,083)
free base

>  <CAS> (3,083)
2550-26-7

>  <URL> (3,083)
https://www.selleckchem.com/products/benzylacetone.html

$$$$
S5723 Carvedilol EP IMpurity E.cdx
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4284    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    1.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    3.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,084)
4535

>  <Formula> (3,084)
C9H14ClNO2

>  <MolWeight> (3,084)
203.66596

>  <Cat> (3,084)
S5723

>  <Name> (3,084)
Carvedilol EP IMpurity E

>  <Synonyms> (3,084)
Carvedilol USP E, Carvedilol Impurity E

>  <Target> (3,084)
Adrenergic Receptor

>  <Form> (3,084)
free base

>  <CAS> (3,084)
64464-07-9

>  <URL> (3,084)
https://www.selleckchem.com/products/carvedilol-ep-impurity-e.html

$$$$
S9382 Thymine.cdx
csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    2.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,085)
4543

>  <Formula> (3,085)
C5H6N2O2

>  <MolWeight> (3,085)
126.11334

>  <Cat> (3,085)
S9382

>  <Name> (3,085)
Thymine

>  <Synonyms> (3,085)
5-methyluracil

>  <Target> (3,085)
DNA/RNA Synthesis

>  <Form> (3,085)
free base

>  <CAS> (3,085)
65-71-4

>  <URL> (3,085)
https://www.selleckchem.com/products/thymine.html

$$$$
S4281 Tasimelteon.cdx
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    6.7552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3022    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2994    0.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    5.4141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4621    5.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  5  1  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
 10  4  1  1  0  0  0
  9  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,086)
4546

>  <Formula> (3,086)
C15H19NO2

>  <MolWeight> (3,086)
245.31686

>  <Cat> (3,086)
S4281

>  <Name> (3,086)
Tasimelteon

>  <Synonyms> (3,086)
BMS 214778, VEC 162

>  <Target> (3,086)
MT Receptor

>  <Form> (3,086)
free base

>  <CAS> (3,086)
609799-22-6

>  <URL> (3,086)
https://www.selleckchem.com/products/tasimelteon.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/04092413262D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.3023    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    6.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    7.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6343    4.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    4.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0943    8.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    6.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0626    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1087    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6519    4.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412   10.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7627    8.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5665    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4434    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863   11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4528    8.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   14.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,087)
4547

>  <Formula> (3,087)
C19H21ClNNaO7

>  <MolWeight> (3,087)
433.81531

>  <Cat> (3,087)
S5010

>  <Name> (3,087)
Indometacin Sodium

>  <Synonyms> (3,087)
Indomethacin Sodium

>  <Target> (3,087)
COX

>  <Form> (3,087)
sodium salt trihydrate

>  <CAS> (3,087)
74252-25-8

>  <URL> (3,087)
https://www.selleckchem.com/products/indometacin-sodium.html

$$$$
S5067 Losartan.cdx
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,088)
4548

>  <Formula> (3,088)
C22H23ClN6O

>  <MolWeight> (3,088)
422.91062

>  <Cat> (3,088)
S5067

>  <Name> (3,088)
Losartan

>  <Synonyms> (3,088)
DuP-753

>  <Target> (3,088)
Angiotensin Receptor

>  <Form> (3,088)
free base

>  <CAS> (3,088)
114798-26-4

>  <URL> (3,088)
https://www.selleckchem.com/products/losartan.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,089)
4549

>  <Formula> (3,089)
C32H46N8O6S2

>  <MolWeight> (3,089)
702.88764

>  <Cat> (3,089)
S5203

>  <Name> (3,089)
Sulbutiamine

>  <Synonyms> (3,089)
Bisibutiamine, Vitaberin, Youvitan

>  <Target> (3,089)
Vitamin

>  <Form> (3,089)
free base

>  <CAS> (3,089)
3286-46-2

>  <URL> (3,089)
https://www.selleckchem.com/products/sulbutiamine.html

$$$$
S5217 Arformoterol Tartrate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,090)
4550

>  <Formula> (3,090)
C23H30N2O10

>  <MolWeight> (3,090)
494.4917

>  <Cat> (3,090)
S5217

>  <Name> (3,090)
Arformoterol Tartrate

>  <Synonyms> (3,090)
(R, R)-Formoterol

>  <Target> (3,090)
Adrenergic Receptor

>  <Form> (3,090)
Tartrate

>  <CAS> (3,090)
200815-49-2

>  <URL> (3,090)
https://www.selleckchem.com/products/arformoterol-tartrate.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,091)
4551

>  <Formula> (3,091)
C43H44ClFN4O11S3

>  <MolWeight> (3,091)
943.4760632

>  <Cat> (3,091)
S5241

>  <Name> (3,091)
Lapatinib ditosylate monohydrate

>  <Synonyms> (3,091)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (3,091)
HER2

>  <Form> (3,091)
ditosylate monohydrate

>  <CAS> (3,091)
388082-78-8

>  <URL> (3,091)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,092)
4552

>  <Formula> (3,092)
C22H27Cl2N7O2S

>  <MolWeight> (3,092)
524.46648

>  <Cat> (3,092)
S5254

>  <Name> (3,092)
Dasatinib hydrochloride

>  <Synonyms> (3,092)
BMS-354825 HCl

>  <Target> (3,092)
Bcr-Abl,kit,Src

>  <Form> (3,092)
hydrochloride

>  <CAS> (3,092)
854001-07-3

>  <URL> (3,092)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5676 Zearalenone.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,093)
4553

>  <Formula> (3,093)
C18H22O5

>  <MolWeight> (3,093)
318.36428

>  <Cat> (3,093)
S5676

>  <Name> (3,093)
Zearalenone

>  <Synonyms> (3,093)
F2 toxin, RAL

>  <Target> (3,093)
Estrogen/progestogen Receptor

>  <Form> (3,093)
free base

>  <CAS> (3,093)
17924-92-4

>  <URL> (3,093)
https://www.selleckchem.com/products/zearalenone.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,094)
4554

>  <Formula> (3,094)
C26H33ClN2O5

>  <MolWeight> (3,094)
489.00362

>  <Cat> (3,094)
S5728

>  <Name> (3,094)
Delapril Hydrochloride

>  <Synonyms> (3,094)
Alindapril Hydrochloride

>  <Target> (3,094)
ACE,RAAS

>  <Form> (3,094)
hydrochloride

>  <CAS> (3,094)
83435-67-0

>  <URL> (3,094)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,095)
4557

>  <Formula> (3,095)
C49H55N9O7

>  <MolWeight> (3,095)
882.0171

>  <Cat> (3,095)
S5652

>  <Name> (3,095)
Elbasvir

>  <Synonyms> (3,095)
MK8742

>  <Target> (3,095)
HCV Protease

>  <Form> (3,095)
free base

>  <CAS> (3,095)
1370468-36-2

>  <URL> (3,095)
http://selleckchem.com/products/elbasvir.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,096)
4558

>  <Formula> (3,096)
C24H28N2O3

>  <MolWeight> (3,096)
392.49072

>  <Cat> (3,096)
S5654

>  <Name> (3,096)
Indacaterol

>  <Synonyms> (3,096)
N/A

>  <Target> (3,096)
Adrenergic Receptor

>  <Form> (3,096)
free base

>  <CAS> (3,096)
312753-06-3

>  <URL> (3,096)
http://selleckchem.com/products/indacaterol.html

$$$$
S5655 Venlafaxine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,097)
4559

>  <Formula> (3,097)
C17H27NO2

>  <MolWeight> (3,097)
277.40178

>  <Cat> (3,097)
S5655

>  <Name> (3,097)
Venlafaxine

>  <Synonyms> (3,097)
Wy 45030

>  <Target> (3,097)
Serotonin Transporter

>  <CAS> (3,097)
93413-69-5

>  <URL> (3,097)
http://selleckchem.com/products/venlafaxine.html

$$$$
S5659 Emedastine.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,098)
4561

>  <Formula> (3,098)
C17H26N4O

>  <MolWeight> (3,098)
302.41454

>  <Cat> (3,098)
S5659

>  <Name> (3,098)
Emedastine

>  <Synonyms> (3,098)
N/A

>  <Target> (3,098)
Histamine Receptor

>  <Form> (3,098)
free base

>  <CAS> (3,098)
87233-61-2

>  <URL> (3,098)
http://selleckchem.com/products/emedastine.html

$$$$
S5678 trans-Zeatin-riboside.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,099)
4563

>  <Formula> (3,099)
C15H21N5O5

>  <MolWeight> (3,099)
351.35774

>  <Cat> (3,099)
S5678

>  <Name> (3,099)
trans-Zeatin-riboside

>  <Synonyms> (3,099)
N/A

>  <Target> (3,099)
Adenosine Receptor

>  <CAS> (3,099)
6025-53-2

>  <URL> (3,099)
http://selleckchem.com/products/trans-zeatin-riboside.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,100)
4566

>  <Formula> (3,100)
C17H14F3N3O3S

>  <MolWeight> (3,100)
397.3715696

>  <Cat> (3,100)
S5711

>  <Name> (3,100)
Deracoxib

>  <Synonyms> (3,100)
SC-046

>  <Target> (3,100)
COX

>  <Form> (3,100)
free base

>  <CAS> (3,100)
169590-41-4

>  <URL> (3,100)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,101)
4567

>  <Formula> (3,101)
C28H36N4O2S

>  <MolWeight> (3,101)
492.67604

>  <Cat> (3,101)
S5714

>  <Name> (3,101)
lurasidone

>  <Synonyms> (3,101)
SM-13496

>  <Target> (3,101)
5-HT Receptor,Dopamine Receptor

>  <Form> (3,101)
free base

>  <CAS> (3,101)
367514-87-2

>  <URL> (3,101)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/04092413262D

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>  <Mol_ID> (3,102)
4568

>  <Formula> (3,102)
C27H32F2N8

>  <MolWeight> (3,102)
506.5933864

>  <Cat> (3,102)
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>  <Name> (3,102)
Abemaciclib (LY2835219)

>  <Synonyms> (3,102)
LY2835219

>  <Target> (3,102)
CDK

>  <Form> (3,102)
free base

>  <CAS> (3,102)
1231929-97-7

>  <URL> (3,102)
http://selleckchem.com/products/abemaciclib.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/04092413262D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3 11  1  0  0  0  0
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  6 17  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (3,103)
4570

>  <Formula> (3,103)
C20H16N2O2S

>  <MolWeight> (3,103)
348.41824

>  <Cat> (3,103)
S8736

>  <Name> (3,103)
Verinurad (RDEA3170)

>  <Synonyms> (3,103)
N/A

>  <Target> (3,103)
OAT

>  <Form> (3,103)
free base

>  <CAS> (3,103)
1352792-74-5

>  <URL> (3,103)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
Tamsulosin.cdx
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
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  6 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 22 14  1  0  0  0  0
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 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
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M  END
>  <Mol_ID> (3,104)
4571

>  <Formula> (3,104)
C20H28N2O5S

>  <MolWeight> (3,104)
408.51172

>  <Cat> (3,104)
S1435

>  <Name> (3,104)
Tamsulosin hydrochloride

>  <Synonyms> (3,104)
Flomax hydrochloride

>  <Target> (3,104)
Adrenergic Receptor

>  <Form> (3,104)
HCl

>  <CAS> (3,104)
106463-17-6

>  <URL> (3,104)
https://www.selleckchem.com/products/Tamsulosin-hydrochloride.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5748    6.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 10  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 20  1  0  0  0  0
 23 31  1  6  0  0  0
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 32 33  1  0  0  0  0
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 23 34  1  1  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (3,105)
4572

>  <Formula> (3,105)
C25H26F6N2O2

>  <MolWeight> (3,105)
500.4765592

>  <Cat> (3,105)
S5476

>  <Name> (3,105)
Rolapitant

>  <Synonyms> (3,105)
SCH-619734

>  <Target> (3,105)
Neurokinin Receptor

>  <CAS> (3,105)
552292-08-7

>  <URL> (3,105)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,106)
4573

>  <Formula> (3,106)
C18H20ClF3N2S

>  <MolWeight> (3,106)
388.8780096

>  <Cat> (3,106)
S5565

>  <Name> (3,106)
Triflupromazine hydrochloride

>  <Synonyms> (3,106)
Fluopromazine hydrochloride

>  <Target> (3,106)
Dopamine Receptor

>  <CAS> (3,106)
1098-60-8

>  <URL> (3,106)
https://www.selleckchem.com/products/triflupromazine-hydrochloride.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/04092413262D

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  3 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (3,107)
4575

>  <Formula> (3,107)
C21H19N3O5

>  <MolWeight> (3,107)
393.39266

>  <Cat> (3,107)
S5667

>  <Name> (3,107)
Fruquintinib (HMPL-013)

>  <Target> (3,107)
VEGFR

>  <CAS> (3,107)
1194506-26-7

>  <URL> (3,107)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04092413262D

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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,108)
4576

>  <Formula> (3,108)
C20H21N3O2

>  <MolWeight> (3,108)
335.39964

>  <Cat> (3,108)
S8049

>  <Name> (3,108)
Tubastatin A

>  <Target> (3,108)
Apoptosis related,Autophagy,HDAC

>  <CAS> (3,108)
1252003-15-8

>  <URL> (3,108)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/04092413262D

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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,109)
4577

>  <Formula> (3,109)
C18H18O2

>  <MolWeight> (3,109)
266.33432

>  <Cat> (3,109)
S1858

>  <Name> (3,109)
Dienestrol

>  <Synonyms> (3,109)
Restrol

>  <Target> (3,109)
Estrogen/progestogen Receptor

>  <Form> (3,109)
Free Base

>  <CAS> (3,109)
84-17-3

>  <URL> (3,109)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,110)
4578

>  <Formula> (3,110)
C21H20FN3O6S

>  <MolWeight> (3,110)
461.4634032

>  <Cat> (3,110)
S2071

>  <Name> (3,110)
Prulifloxacin (NM441)

>  <Synonyms> (3,110)
AF 3013

>  <Target> (3,110)
COVID-19

>  <Form> (3,110)
Free Base

>  <CAS> (3,110)
123447-62-1

>  <URL> (3,110)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/04092413262D

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A   23
0.5H2O
M  END
>  <Mol_ID> (3,111)
4579

>  <Formula> (3,111)
C16H23ClN2O3R

>  <MolWeight> (3,111)
326.81842

>  <Cat> (3,111)
S2083

>  <Name> (3,111)
Procaterol HCl

>  <Synonyms> (3,111)
OPC-2009

>  <Target> (3,111)
Adrenergic Receptor

>  <Form> (3,111)
hydrochloride

>  <CAS> (3,111)
62929-91-3

>  <URL> (3,111)
http://www.selleckchem.com/products/procaterol-hcl.html

$$$$

csChFnd80/04092413262D

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  1 35  1  0  0  0  0
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M  END
>  <Mol_ID> (3,112)
4580

>  <Formula> (3,112)
C30H34N4O2

>  <MolWeight> (3,112)
482.61656

>  <Cat> (3,112)
S2762

>  <Name> (3,112)
Alectinib (CH5424802)

>  <Synonyms> (3,112)
AF-802, RG-7853,CH5424802

>  <Target> (3,112)
ALK

>  <Form> (3,112)
Free Base

>  <CAS> (3,112)
1256580-46-7

>  <URL> (3,112)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,113)
4582

>  <Formula> (3,113)
C33H44BrN5O8S

>  <MolWeight> (3,113)
750.70016

>  <Cat> (3,113)
S4309

>  <Name> (3,113)
Bromocriptine Mesylate

>  <Synonyms> (3,113)
N/A

>  <Target> (3,113)
Others

>  <Form> (3,113)
Mesylate

>  <CAS> (3,113)
22260-51-1

>  <URL> (3,113)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04092413262D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,114)
4610

>  <Formula> (3,114)
C29H37N7O5S

>  <MolWeight> (3,114)
595.71298

>  <Cat> (3,114)
S5078

>  <Name> (3,114)
Osimertinib mesylate

>  <Synonyms> (3,114)
AZD9291 mesylate

>  <Target> (3,114)
EGFR

>  <Form> (3,114)
mesylate

>  <CAS> (3,114)
1421373-66-1

>  <URL> (3,114)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04092413262D

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    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (3,115)
4612

>  <Formula> (3,115)
C14H14O3

>  <MolWeight> (3,115)
230.25916

>  <Cat> (3,115)
S5177

>  <Name> (3,115)
Naproxen

>  <Synonyms> (3,115)
N/A

>  <Target> (3,115)
COX

>  <Form> (3,115)
Free Base

>  <CAS> (3,115)
22204-53-1

>  <URL> (3,115)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,116)
4619

>  <Formula> (3,116)
C19H17N4NaO2S

>  <MolWeight> (3,116)
388.41865

>  <Cat> (3,116)
S5502

>  <Name> (3,116)
Ilaprazole sodium

>  <Synonyms> (3,116)
IY-81149 sodium

>  <Target> (3,116)
ATPase,Proton Pump

>  <Form> (3,116)
Sodium Salt

>  <CAS> (3,116)
172152-50-0

>  <URL> (3,116)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,117)
4622

>  <Formula> (3,117)
C12H12ClN

>  <MolWeight> (3,117)
205.68338

>  <Cat> (3,117)
S5604

>  <Name> (3,117)
Diphenylamine Hydrochloride

>  <Synonyms> (3,117)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (3,117)
OXPHOS

>  <Form> (3,117)
Hydrochloride

>  <CAS> (3,117)
537-67-7

>  <URL> (3,117)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/04092413262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  3  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,118)
4623

>  <Formula> (3,118)
C5H3N3

>  <MolWeight> (3,118)
105.09742

>  <Cat> (3,118)
S5611

>  <Name> (3,118)
2-cyano-Pyrimidine

>  <Synonyms> (3,118)
N/A

>  <Target> (3,118)
Cysteine Protease

>  <Form> (3,118)
Free Base

>  <CAS> (3,118)
14080-23-0

>  <URL> (3,118)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/04092413262D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    2.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,119)
4624

>  <Formula> (3,119)
C6H11NO2

>  <MolWeight> (3,119)
129.15704

>  <Cat> (3,119)
S5612

>  <Name> (3,119)
Isonipecotic acid

>  <Synonyms> (3,119)
4-Piperidinecarboxylic acid, 4-Carboxypiperidine, Hexahydroisonicotinic acid

>  <Target> (3,119)
GABA Receptor

>  <Form> (3,119)
Free Base

>  <CAS> (3,119)
498-94-2

>  <URL> (3,119)
http://www.selleckchem.com/products/isonipecotic-acid.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,120)
4627

>  <Formula> (3,120)
C17H18N3NaO3S

>  <MolWeight> (3,120)
367.39789

>  <Cat> (3,120)
S5658

>  <Name> (3,120)
Omeprazole Sodium

>  <Synonyms> (3,120)
N/A

>  <Target> (3,120)
P450 (e.g. CYP17),Proton Pump

>  <Form> (3,120)
Sodium Salt

>  <CAS> (3,120)
95510-70-6

>  <URL> (3,120)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04092413262D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
4629

>  <Formula> (3,121)
C16H26ClNO3

>  <MolWeight> (3,121)
315.83554

>  <Cat> (3,121)
S5666

>  <Name> (3,121)
Moxisylyte hydrochloride

>  <Synonyms> (3,121)
thymoxamine hydrochloride

>  <Target> (3,121)
Adrenergic Receptor

>  <Form> (3,121)
hydrochloride

>  <CAS> (3,121)
964-52-3

>  <URL> (3,121)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,122)
4630

>  <Formula> (3,122)
C18H24ClNO3

>  <MolWeight> (3,122)
337.84106

>  <Cat> (3,122)
S5669

>  <Name> (3,122)
Isoxsuprine hydrochloride

>  <Synonyms> (3,122)
N/A

>  <Target> (3,122)
Adrenergic Receptor

>  <Form> (3,122)
hydrochloride

>  <CAS> (3,122)
579-56-6

>  <URL> (3,122)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,123)
4631

>  <Formula> (3,123)
C16H21Cl2N3

>  <MolWeight> (3,123)
326.26404

>  <Cat> (3,123)
S5670

>  <Name> (3,123)
Chloropyramine hydrochloride

>  <Synonyms> (3,123)
Halopyramine hydrochloride

>  <Target> (3,123)
Histamine Receptor

>  <Form> (3,123)
hydrochloride

>  <CAS> (3,123)
6170-42-9

>  <URL> (3,123)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.2886    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    7.9130    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5010   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   10.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.2130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5010    7.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    9.3130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8637    9.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6157    8.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    7.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    7.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   10.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0761    5.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5687   10.4213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    1.4771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5428    1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    1.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 26  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  6  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,124)
4635

>  <Formula> (3,124)
C20H24N2O6S

>  <MolWeight> (3,124)
420.47936

>  <Cat> (3,124)
S5679

>  <Name> (3,124)
Dolasetron Mesylate

>  <Synonyms> (3,124)
Anzemet hydrate,MDL-73147EF

>  <Target> (3,124)
5-HT Receptor

>  <Form> (3,124)
Mesylate

>  <CAS> (3,124)
115956-13-3

>  <URL> (3,124)
http://www.selleckchem.com/products/dolasetron-mesylate.html

$$$$

csChFnd80/04092413262D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,125)
4637

>  <Formula> (3,125)
C22H40N2O12S

>  <MolWeight> (3,125)
556.6242

>  <Cat> (3,125)
S5683

>  <Name> (3,125)
Isoproterenol sulfate dihydrate

>  <Synonyms> (3,125)
N/A

>  <Target> (3,125)
Adrenergic Receptor

>  <Form> (3,125)
dihydrate

>  <CAS> (3,125)
299-95-6

>  <URL> (3,125)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8783    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2883    2.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6641    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8871    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8649    1.4178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883    4.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6176    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6775    3.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3017    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8374    3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4253    6.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1568    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8861    7.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 16 21  1  1  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
  3 29  1  6  0  0  0
M  END
>  <Mol_ID> (3,126)
4639

>  <Formula> (3,126)
C22H29FO4

>  <MolWeight> (3,126)
376.4616632

>  <Cat> (3,126)
S5685

>  <Name> (3,126)
Desoximetasone

>  <Synonyms> (3,126)
Desoxymethasone, Desoximetasonum

>  <Target> (3,126)
Glucocorticoid Receptor

>  <Form> (3,126)
Free Base

>  <CAS> (3,126)
382-67-2

>  <URL> (3,126)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  6  0  0  0
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  4  6  2  0  0  0  0
  3  7  1  6  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 10  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,127)
4644

>  <Formula> (3,127)
C15H23ClN2O

>  <MolWeight> (3,127)
282.80892

>  <Cat> (3,127)
S5693

>  <Name> (3,127)
Levomilnacipran Hydrochloride

>  <Synonyms> (3,127)
N/A

>  <Target> (3,127)
Serotonin Transporter

>  <Form> (3,127)
Hydrochloride

>  <CAS> (3,127)
175131-60-9

>  <URL> (3,127)
http://www.selleckchem.com/products/levomilnacipran-hydrochloride.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,128)
4646

>  <Formula> (3,128)
C16H16N4O2S2

>  <MolWeight> (3,128)
360.45384

>  <Cat> (3,128)
S5696

>  <Name> (3,128)
JNJ0966

>  <Synonyms> (3,128)
N/A

>  <Target> (3,128)
MMP

>  <Form> (3,128)
Free Base

>  <CAS> (3,128)
315705-75-0

>  <URL> (3,128)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/04092413262D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,129)
4648

>  <Formula> (3,129)
C19H24N2O6

>  <MolWeight> (3,129)
376.40366

>  <Cat> (3,129)
S5698

>  <Name> (3,129)
Ketorolac tromethamine salt

>  <Synonyms> (3,129)
N/A

>  <Target> (3,129)
COX

>  <Form> (3,129)
tromethamine salt

>  <CAS> (3,129)
74103-07-4

>  <URL> (3,129)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/04092413262D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
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 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
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 14  6  1  0  0  0  0
  8 13  1  1  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
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 22 13  1  0  0  0  0
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 27 21  1  0  0  0  0
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 29 27  1  0  0  0  0
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M  END
>  <Mol_ID> (3,130)
4649

>  <Formula> (3,130)
C23H36O7

>  <MolWeight> (3,130)
424.52774

>  <Cat> (3,130)
S5713

>  <Name> (3,130)
Pravastatin

>  <Synonyms> (3,130)
CS-514

>  <Target> (3,130)
HMG-CoA Reductase

>  <Form> (3,130)
Free Base

>  <CAS> (3,130)
81093-37-0

>  <URL> (3,130)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/04092413262D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,131)
4650

>  <Formula> (3,131)
C33H35FN2O5

>  <MolWeight> (3,131)
558.6398032

>  <Cat> (3,131)
S5715

>  <Name> (3,131)
Atorvastatin

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
Autophagy,HMG-CoA Reductase

>  <Form> (3,131)
Free Base

>  <CAS> (3,131)
134523-00-5

>  <URL> (3,131)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,132)
4651

>  <Formula> (3,132)
C22H24N2O2

>  <MolWeight> (3,132)
348.43816

>  <Cat> (3,132)
S5718

>  <Name> (3,132)
Acrivastine

>  <Synonyms> (3,132)
BW825C

>  <Target> (3,132)
Histamine Receptor

>  <Form> (3,132)
Free Base

>  <CAS> (3,132)
87848-99-5

>  <URL> (3,132)
http://www.selleckchem.com/products/acrivastine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,133)
4653

>  <Formula> (3,133)
C38H46F4N6O9S

>  <MolWeight> (3,133)
838.8652528

>  <Cat> (3,133)
S5720

>  <Name> (3,133)
Glecaprevir

>  <Synonyms> (3,133)
ABT-493

>  <Target> (3,133)
HCV Protease

>  <Form> (3,133)
Free Base

>  <CAS> (3,133)
1365970-03-1

>  <URL> (3,133)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04092413262D

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    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,134)
4656

>  <Formula> (3,134)
C15H12I3NO4

>  <MolWeight> (3,134)
650.97349

>  <Cat> (3,134)
S5726

>  <Name> (3,134)
Triiodothyronine

>  <Synonyms> (3,134)
T3, Liothyronine, 3,3',5-Triiodo-L-thyronine

>  <Target> (3,134)
THR

>  <Form> (3,134)
Free Base

>  <CAS> (3,134)
6893-02-3

>  <URL> (3,134)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/04092413262D

 15 17  0  0  0  0  0  0  0  0999 V2000
    1.2105    2.8062    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4208    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6278    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8383    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    6.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    6.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,135)
4657

>  <Formula> (3,135)
C13H16N2

>  <MolWeight> (3,135)
200.27954

>  <Cat> (3,135)
S5727

>  <Name> (3,135)
Tetryzoline

>  <Synonyms> (3,135)
Tetrahydrozoline

>  <Target> (3,135)
Adrenergic Receptor

>  <Form> (3,135)
Free Base

>  <CAS> (3,135)
84-22-0

>  <URL> (3,135)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,136)
4658

>  <Formula> (3,136)
C12H19ClN2O4

>  <MolWeight> (3,136)
290.74326

>  <Cat> (3,136)
S5734

>  <Name> (3,136)
Midodrine hydrochloride

>  <Synonyms> (3,136)
N/A

>  <Target> (3,136)
Adrenergic Receptor

>  <Form> (3,136)
Hydrochloride

>  <CAS> (3,136)
43218-56-0

>  <URL> (3,136)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/04092413262D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 17  1  0  0  0  0
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  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,137)
4659

>  <Formula> (3,137)
C12H18N2O4

>  <MolWeight> (3,137)
254.28232

>  <Cat> (3,137)
S5735

>  <Name> (3,137)
Midodrine

>  <Synonyms> (3,137)
N/A

>  <Target> (3,137)
Adrenergic Receptor

>  <Form> (3,137)
Free Base

>  <CAS> (3,137)
42794-76-3

>  <URL> (3,137)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
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 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
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 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (3,138)
4662

>  <Formula> (3,138)
C22H25F2NO4

>  <MolWeight> (3,138)
405.4350064

>  <Cat> (3,138)
S5739

>  <Name> (3,138)
Nebivolol

>  <Synonyms> (3,138)
Bystolic,R 065824

>  <Target> (3,138)
Adrenergic Receptor

>  <Form> (3,138)
Free Base

>  <CAS> (3,138)
118457-14-0

>  <URL> (3,138)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/04092413262D

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  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (3,139)
4663

>  <Formula> (3,139)
C19H24N2O

>  <MolWeight> (3,139)
296.40666

>  <Cat> (3,139)
S5740

>  <Name> (3,139)
Palonosetron

>  <Synonyms> (3,139)
RS25259, RS 25259 197

>  <Target> (3,139)
5-HT Receptor

>  <Form> (3,139)
Free Base

>  <CAS> (3,139)
135729-61-2

>  <URL> (3,139)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.7366    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366    4.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    3.5755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    2.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336    4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    0.4847    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710    1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5374    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5213    0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213    9.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0094    9.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   10.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033   10.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,140)
4664

>  <Formula> (3,140)
C21H25N3O2S

>  <MolWeight> (3,140)
383.5071

>  <Cat> (3,140)
S5741

>  <Name> (3,140)
Quetiapine

>  <Synonyms> (3,140)
ICI204636

>  <Target> (3,140)
5-HT Receptor,Dopamine Receptor

>  <Form> (3,140)
Free Base

>  <CAS> (3,140)
111974-69-7

>  <URL> (3,140)
http://www.selleckchem.com/products/quetiapine.html

$$$$

csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    2.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4402    1.8774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0153    1.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    2.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4402    0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    2.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0153    0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6526    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,141)
4669

>  <Formula> (3,141)
C16H22N2O6S

>  <MolWeight> (3,141)
370.42068

>  <Cat> (3,141)
S5747

>  <Name> (3,141)
Morantel tartrate

>  <Synonyms> (3,141)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (3,141)
AChR

>  <Form> (3,141)
tartrate

>  <CAS> (3,141)
26155-31-7

>  <URL> (3,141)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2522    6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2522    7.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0437    4.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6885    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720    4.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    8.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    8.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    3.4652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8326    7.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4688    7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944    8.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,142)
4670

>  <Formula> (3,142)
C21H24O9

>  <MolWeight> (3,142)
420.40986

>  <Cat> (3,142)
S5748

>  <Name> (3,142)
4¡ä-Deoxyphlorizin

>  <Synonyms> (3,142)
N/A

>  <Target> (3,142)
GLUT

>  <Form> (3,142)
Free Base

>  <CAS> (3,142)
4319-68-0

>  <URL> (3,142)
http://www.selleckchem.com/products/4-deoxyphlorizin.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    2.7522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    4.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,143)
4671

>  <Formula> (3,143)
C17H19ClN2S

>  <MolWeight> (3,143)
318.86416

>  <Cat> (3,143)
S5749

>  <Name> (3,143)
Chlorpromazine

>  <Synonyms> (3,143)
CPZ

>  <Target> (3,143)
5-HT Receptor,Dopamine Receptor,Potassium Channel,Sodium Channel

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
50-53-3

>  <URL> (3,143)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4408    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    5.5998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6277    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    1.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700    3.0543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,144)
4672

>  <Formula> (3,144)
C8H12ClNO3

>  <MolWeight> (3,144)
205.63878

>  <Cat> (3,144)
S5750

>  <Name> (3,144)
DL-Norepinephrine hydrochloride

>  <Synonyms> (3,144)
noradrenaline hydrochloride

>  <Target> (3,144)
Adrenergic Receptor

>  <Form> (3,144)
hydrochloride

>  <CAS> (3,144)
55-27-6

>  <URL> (3,144)
http://www.selleckchem.com/products/dl-norepinephrine-hydrochloride.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,145)
4673

>  <Formula> (3,145)
C12H12N2

>  <MolWeight> (3,145)
184.23708

>  <Cat> (3,145)
S5752

>  <Name> (3,145)
Abametapir

>  <Synonyms> (3,145)
HA-44, BRN 0123183

>  <Target> (3,145)
MMP

>  <Form> (3,145)
Free Base

>  <CAS> (3,145)
1762-34-1

>  <URL> (3,145)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,146)
4674

>  <Formula> (3,146)
C24H19FN2O3

>  <MolWeight> (3,146)
402.4176632

>  <Cat> (3,146)
S5753

>  <Name> (3,146)
Setipiprant (ACT-129968)

>  <Synonyms> (3,146)
KYTH-105

>  <Target> (3,146)
Prostaglandin Receptor

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
866460-33-5

>  <URL> (3,146)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/04092413262D

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  6  8  1  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,147)
4675

>  <Formula> (3,147)
C16H20N7O6PS

>  <MolWeight> (3,147)
469.412061

>  <Cat> (3,147)
S5754

>  <Name> (3,147)
Baricitinib phosphate

>  <Synonyms> (3,147)
INCB-028050 phosphate, LY-3009104 phosphate

>  <Target> (3,147)
COVID-19,JAK

>  <Form> (3,147)
phosphate

>  <CAS> (3,147)
1187595-84-1

>  <URL> (3,147)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,148)
4685

>  <Formula> (3,148)
C22H21N3O2

>  <MolWeight> (3,148)
359.42104

>  <Cat> (3,148)
S5764

>  <Name> (3,148)
YM 90709

>  <Synonyms> (3,148)
N/A

>  <Target> (3,148)
IL Receptor,Interleukins

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
163769-88-8

>  <URL> (3,148)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,149)
4687

>  <Formula> (3,149)
C19H27N5O4

>  <MolWeight> (3,149)
389.44878

>  <Cat> (3,149)
S5766

>  <Name> (3,149)
Alfuzosin

>  <Synonyms> (3,149)
SL 77499

>  <Target> (3,149)
Adrenergic Receptor

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
81403-80-7

>  <URL> (3,149)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/04092413262D

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 10  1  1  0  0  0  0
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 13  7  1  0  0  0  0
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 25  9  1  0  0  0  0
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 16 13  1  0  0  0  0
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 27 14  1  0  0  0  0
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 39 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,150)
4688

>  <Formula> (3,150)
C30H53N3O6

>  <MolWeight> (3,150)
551.75832

>  <Cat> (3,150)
S5767

>  <Name> (3,150)
Aliskiren

>  <Synonyms> (3,150)
CGP 60536

>  <Target> (3,150)
RAAS

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
173334-57-1

>  <URL> (3,150)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,151)
4689

>  <Formula> (3,151)
C17H22BrNO4

>  <MolWeight> (3,151)
384.26488

>  <Cat> (3,151)
S5768

>  <Name> (3,151)
Fenoterol hydrobromide

>  <Synonyms> (3,151)
Phenoterol hydrobromide

>  <Target> (3,151)
Adrenergic Receptor

>  <Form> (3,151)
hydrobromide

>  <CAS> (3,151)
1944-12-3

>  <URL> (3,151)
http://www.selleckchem.com/products/fenoterol-hydrobromide.html

$$$$

csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,152)
4690

>  <Formula> (3,152)
C17H21NO4

>  <MolWeight> (3,152)
303.35294

>  <Cat> (3,152)
S5769

>  <Name> (3,152)
Fenoterol

>  <Synonyms> (3,152)
Phenoterol

>  <Target> (3,152)
Adrenergic Receptor

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
13392-18-2

>  <URL> (3,152)
http://www.selleckchem.com/products/fenoterol.html

$$$$

csChFnd80/04092413262D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,153)
4691

>  <Formula> (3,153)
C6H11NOS2

>  <MolWeight> (3,153)
177.28764

>  <Cat> (3,153)
S5771

>  <Name> (3,153)
Sulforaphane

>  <Synonyms> (3,153)
N/A

>  <Target> (3,153)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
4478-93-7

>  <URL> (3,153)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,154)
4692

>  <Formula> (3,154)
C17H13N3O2

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291.30402

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S5772

>  <Name> (3,154)
AS-8351

>  <Synonyms> (3,154)
N/A

>  <Target> (3,154)
Histone Demethylase

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
796-42-9

>  <URL> (3,154)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,155)
4693

>  <Formula> (3,155)
C19H12F3NO3S2

>  <MolWeight> (3,155)
423.4286896

>  <Cat> (3,155)
S5774

>  <Name> (3,155)
CY-09

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
NLRP3

>  <Form> (3,155)
Free Base

>  <CAS> (3,155)
1073612-91-5

>  <URL> (3,155)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,156)
C17H10F9NO2

>  <MolWeight> (3,156)
431.2524288

>  <Cat> (3,156)
S5775

>  <Name> (3,156)
SR1078

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
ROR

>  <Form> (3,156)
Free Base

>  <CAS> (3,156)
1246525-60-9

>  <URL> (3,156)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,157)
4696

>  <Formula> (3,157)
C16H25NO4

>  <MolWeight> (3,157)
295.374

>  <Cat> (3,157)
S5778

>  <Name> (3,157)
Esmolol

>  <Synonyms> (3,157)
N/A

>  <Target> (3,157)
Adrenergic Receptor

>  <Form> (3,157)
Free Base

>  <CAS> (3,157)
81147-92-4

>  <URL> (3,157)
http://www.selleckchem.com/products/esmolol.html

$$$$

csChFnd80/04092413262D

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4698

>  <Formula> (3,158)
C19H21N5O4

>  <MolWeight> (3,158)
383.40114

>  <Cat> (3,158)
S5780

>  <Name> (3,158)
Prazosin

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
Adrenergic Receptor

>  <Form> (3,158)
Free Base

>  <CAS> (3,158)
19216-56-9

>  <URL> (3,158)
http://www.selleckchem.com/products/prazosin.html

$$$$

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M  END
>  <Mol_ID> (3,159)
4699

>  <Formula> (3,159)
C28H27NO4S

>  <MolWeight> (3,159)
473.58328

>  <Cat> (3,159)
S5781

>  <Name> (3,159)
Raloxifene

>  <Synonyms> (3,159)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (3,159)
Estrogen/progestogen Receptor

>  <Form> (3,159)
Free Base

>  <CAS> (3,159)
84449-90-1

>  <URL> (3,159)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,160)
4700

>  <Formula> (3,160)
C23H25N5O5

>  <MolWeight> (3,160)
451.4751

>  <Cat> (3,160)
S5782

>  <Name> (3,160)
Doxazosin

>  <Synonyms> (3,160)
UK 33274

>  <Target> (3,160)
Adrenergic Receptor

>  <Form> (3,160)
Free Base

>  <CAS> (3,160)
74191-85-8

>  <URL> (3,160)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,161)
4701

>  <Formula> (3,161)
C35H36ClNO3S

>  <MolWeight> (3,161)
586.18324

>  <Cat> (3,161)
S5783

>  <Name> (3,161)
Montelukast

>  <Synonyms> (3,161)
MK0476

>  <Target> (3,161)
LTR

>  <Form> (3,161)
Free Base

>  <CAS> (3,161)
158966-92-8

>  <URL> (3,161)
http://www.selleckchem.com/products/montelukast.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,162)
4703

>  <Formula> (3,162)
C31H44N2O5S

>  <MolWeight> (3,162)
556.75646

>  <Cat> (3,162)
S5787

>  <Name> (3,162)
Dronedarone

>  <Synonyms> (3,162)
SR33589

>  <Target> (3,162)
Adrenergic Receptor

>  <Form> (3,162)
Free Base

>  <CAS> (3,162)
141626-36-0

>  <URL> (3,162)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,163)
4704

>  <Formula> (3,163)
C16H17BrN2S

>  <MolWeight> (3,163)
349.28858

>  <Cat> (3,163)
S5791

>  <Name> (3,163)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
p53

>  <Form> (3,163)
hydrobromide

>  <CAS> (3,163)
511296-88-1

>  <URL> (3,163)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,164)
4705

>  <Formula> (3,164)
C22H21ClN2O3

>  <MolWeight> (3,164)
396.86674

>  <Cat> (3,164)
S5792

>  <Name> (3,164)
CID 2011756

>  <Synonyms> (3,164)
N/A

>  <Target> (3,164)
PKD

>  <Form> (3,164)
Free Base

>  <CAS> (3,164)
638156-11-3

>  <URL> (3,164)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,165)
4706

>  <Formula> (3,165)
C22H23N5O

>  <MolWeight> (3,165)
373.45092

>  <Cat> (3,165)
S5793

>  <Name> (3,165)
Motesanib (AMG-706)

>  <Synonyms> (3,165)
N/A

>  <Target> (3,165)
VEGFR

>  <Form> (3,165)
Free Base

>  <CAS> (3,165)
453562-69-1

>  <URL> (3,165)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/04092413262D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,166)
4708

>  <Formula> (3,166)
C12H13N

>  <MolWeight> (3,166)
171.23832

>  <Cat> (3,166)
S5795

>  <Name> (3,166)
Rasagiline

>  <Synonyms> (3,166)
TVP-1012

>  <Target> (3,166)
MAO

>  <Form> (3,166)
Free Base

>  <CAS> (3,166)
136236-51-6

>  <URL> (3,166)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,167)
4709

>  <Formula> (3,167)
C15H11Cl2NO3

>  <MolWeight> (3,167)
324.15874

>  <Cat> (3,167)
S5800

>  <Name> (3,167)
Alda 1

>  <Synonyms> (3,167)
N/A

>  <Target> (3,167)
Dehydrogenase

>  <Form> (3,167)
Free Base

>  <CAS> (3,167)
349438-38-6

>  <URL> (3,167)
http://www.selleckchem.com/products/alda-1.html

$$$$

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    7.2931    2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    4.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9306    3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3,168)
4711

>  <Formula> (3,168)
C15H24ClNO2

>  <MolWeight> (3,168)
285.80956

>  <Cat> (3,168)
S5802

>  <Name> (3,168)
Alprenolol hydrochloride

>  <Synonyms> (3,168)
N/A

>  <Target> (3,168)
Adrenergic Receptor

>  <Form> (3,168)
Hydrochloride

>  <CAS> (3,168)
13707-88-5

>  <URL> (3,168)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 10 15  2  0  0  0  0
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 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,169)
4712

>  <Formula> (3,169)
C14H9NO4

>  <MolWeight> (3,169)
255.22556

>  <Cat> (3,169)
S5803

>  <Name> (3,169)
Alrestatin

>  <Synonyms> (3,169)
N/A

>  <Target> (3,169)
Aldose Reductase

>  <Form> (3,169)
Free Base

>  <CAS> (3,169)
51411-04-2

>  <URL> (3,169)
http://www.selleckchem.com/products/alrestatin.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 18 20  1  6  0  0  0
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 11 27  1  1  0  0  0
M  END
>  <Mol_ID> (3,170)
4714

>  <Formula> (3,170)
C21H34O2

>  <MolWeight> (3,170)
318.49346

>  <Cat> (3,170)
S5805

>  <Name> (3,170)
Allopregnanolone

>  <Synonyms> (3,170)
N/A

>  <Target> (3,170)
GABA Receptor

>  <Form> (3,170)
Free Base

>  <CAS> (3,170)
516-54-1

>  <URL> (3,170)
http://www.selleckchem.com/products/allopregnanolone.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,171)
4715

>  <Formula> (3,171)
C20H26N2O3

>  <MolWeight> (3,171)
342.43204

>  <Cat> (3,171)
S5806

>  <Name> (3,171)
Cilostamide

>  <Synonyms> (3,171)
OPC 3689

>  <Target> (3,171)
PDE

>  <Form> (3,171)
Free Base

>  <CAS> (3,171)
68550-75-4

>  <URL> (3,171)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,172)
4716

>  <Formula> (3,172)
C20H18N2O4S

>  <MolWeight> (3,172)
382.43292

>  <Cat> (3,172)
S5807

>  <Name> (3,172)
HMN-176

>  <Synonyms> (3,172)
N/A

>  <Target> (3,172)
PLK

>  <Form> (3,172)
Free Base

>  <CAS> (3,172)
173529-10-7

>  <URL> (3,172)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/04092413262D

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 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 36 37  1  0  0  0  0
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  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,173)
4717

>  <Formula> (3,173)
C29H27F2N7O5S

>  <MolWeight> (3,173)
623.6303864

>  <Cat> (3,173)
S5808

>  <Name> (3,173)
Relugolix

>  <Synonyms> (3,173)
RVT-601, TAK-385

>  <Target> (3,173)
GNRH Receptor

>  <Form> (3,173)
Free Base

>  <CAS> (3,173)
737789-87-6

>  <URL> (3,173)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,174)
4718

>  <Formula> (3,174)
C11H15BrN2O

>  <MolWeight> (3,174)
271.1536

>  <Cat> (3,174)
S5810

>  <Name> (3,174)
UF010

>  <Synonyms> (3,174)
N/A

>  <Target> (3,174)
HDAC

>  <Form> (3,174)
Free Base

>  <CAS> (3,174)
537672-41-6

>  <URL> (3,174)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/04092413262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (3,175)
4719

>  <Formula> (3,175)
C5H10ClN3S

>  <MolWeight> (3,175)
179.671

>  <Cat> (3,175)
S5811

>  <Name> (3,175)
Kevetrin hydrochloride

>  <Synonyms> (3,175)
Thioureidobutyronitrile HCl

>  <Target> (3,175)
p53

>  <Form> (3,175)
hydrochloride

>  <CAS> (3,175)
66592-89-0

>  <URL> (3,175)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,176)
4720

>  <Formula> (3,176)
C22H28ClNO5

>  <MolWeight> (3,176)
421.91442

>  <Cat> (3,176)
S5812

>  <Name> (3,176)
Choline Fenofibrate

>  <Synonyms> (3,176)
ABT-335

>  <Target> (3,176)
PPAR

>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
856676-23-8

>  <URL> (3,176)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04092413262D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,177)
4721

>  <Formula> (3,177)
C12H17N3O3S

>  <MolWeight> (3,177)
283.34668

>  <Cat> (3,177)
S5814

>  <Name> (3,177)
cariporide

>  <Synonyms> (3,177)
HOE-642

>  <Target> (3,177)
Sodium Channel

>  <Form> (3,177)
Free Base

>  <CAS> (3,177)
159138-80-4

>  <URL> (3,177)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (3,178)
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>  <MolWeight> (3,178)
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>  <Synonyms> (3,178)
N/A

>  <Target> (3,178)
SFRP,Wnt/beta-catenin

>  <Form> (3,178)
Free Base

>  <CAS> (3,178)
915759-45-4

>  <URL> (3,178)
http://www.selleckchem.com/products/way-316606.html

$$$$

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>  <Mol_ID> (3,179)
4724

>  <Formula> (3,179)
C19H18N2O5S2

>  <MolWeight> (3,179)
418.48662

>  <Cat> (3,179)
S5817

>  <Name> (3,179)
GSK0660

>  <Synonyms> (3,179)
N/A

>  <Target> (3,179)
PPAR

>  <Form> (3,179)
Free Base

>  <CAS> (3,179)
1014691-61-2

>  <URL> (3,179)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,180)
4725

>  <Formula> (3,180)
C21H16FN7O

>  <MolWeight> (3,180)
401.3964432

>  <Cat> (3,180)
S5818

>  <Name> (3,180)
acalisib (GS-9820)

>  <Synonyms> (3,180)
CAL-120

>  <Target> (3,180)
PI3K

>  <Form> (3,180)
Free Base

>  <CAS> (3,180)
870281-34-8

>  <URL> (3,180)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

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4726

>  <Formula> (3,181)
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>  <MolWeight> (3,181)
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>  <Cat> (3,181)
S5819

>  <Name> (3,181)
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>  <Synonyms> (3,181)
N/A

>  <Target> (3,181)
Prostaglandin Receptor

>  <Form> (3,181)
Free Base

>  <CAS> (3,181)
475085-57-5

>  <URL> (3,181)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

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>  <Formula> (3,182)
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>  <Synonyms> (3,182)
N/A

>  <Target> (3,182)
PPAR

>  <Form> (3,182)
Free Base

>  <CAS> (3,182)
104-54-1

>  <URL> (3,182)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

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M  END
>  <Mol_ID> (3,183)
4739

>  <Formula> (3,183)
C24H29N5O3

>  <MolWeight> (3,183)
435.51876

>  <Cat> (3,183)
S8772

>  <Name> (3,183)
LY 3200882

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
TGF-beta/Smad

>  <Form> (3,183)
Free Base

>  <CAS> (3,183)
1898283-02-7

>  <URL> (3,183)
http://www.selleckchem.com/products/ly3200882.html

$$$$

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>  <Mol_ID> (3,184)
4740

>  <Formula> (3,184)
C15H16N2O2

>  <MolWeight> (3,184)
256.29974

>  <Cat> (3,184)
S8773

>  <Name> (3,184)
TH34

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
HDAC

>  <Form> (3,184)
Free Base

>  <CAS> (3,184)
2196203-96-8

>  <URL> (3,184)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,185)
4741

>  <Formula> (3,185)
C24H24N4O

>  <MolWeight> (3,185)
384.47356

>  <Cat> (3,185)
S8775

>  <Name> (3,185)
HS-1371

>  <Synonyms> (3,185)
N/A

>  <Target> (3,185)
RIP kinase

>  <Form> (3,185)
Free Base

>  <CAS> (3,185)
2158197-70-5

>  <URL> (3,185)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,186)
4742

>  <Formula> (3,186)
C18H13F2N3O3S

>  <MolWeight> (3,186)
389.3759264

>  <Cat> (3,186)
S8776

>  <Name> (3,186)
WM-1119

>  <Synonyms> (3,186)
N/A

>  <Target> (3,186)
Histone Acetyltransferase

>  <Form> (3,186)
Free Base

>  <CAS> (3,186)
2055397-28-7

>  <URL> (3,186)
http://www.selleckchem.com/products/wm-1119.html

$$$$

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C25H27N5O2

>  <MolWeight> (3,187)
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S8777

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MSC-2364447C

>  <Target> (3,187)
BTK

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Free Base

>  <CAS> (3,187)
1415823-73-2

>  <URL> (3,187)
http://www.selleckchem.com/products/evobrutinib.html

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>  <Mol_ID> (3,188)
4744

>  <Formula> (3,188)
C19H21N3O3S

>  <MolWeight> (3,188)
371.45334

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S8789

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SSE15206

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N/A

>  <Target> (3,188)
Microtubule Associated

>  <Form> (3,188)
Free Base

>  <CAS> (3,188)
1370046-40-4

>  <URL> (3,188)
http://www.selleckchem.com/products/sse15206.html

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>  <Mol_ID> (3,189)
4745

>  <Formula> (3,189)
C29H25N3O4S

>  <MolWeight> (3,189)
511.5915

>  <Cat> (3,189)
S8790

>  <Name> (3,189)
ML385

>  <Synonyms> (3,189)
N/A

>  <Target> (3,189)
Ferroptosis,Nrf2

>  <Form> (3,189)
Free Base

>  <CAS> (3,189)
846557-71-9

>  <URL> (3,189)
http://www.selleckchem.com/products/ml385.html

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4746

>  <Formula> (3,190)
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>  <MolWeight> (3,190)
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>  <Cat> (3,190)
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>  <Name> (3,190)
CC-90003

>  <Synonyms> (3,190)
N/A

>  <Target> (3,190)
ERK

>  <Form> (3,190)
Free Base

>  <CAS> (3,190)
1621999-82-3

>  <URL> (3,190)
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M  END
>  <Mol_ID> (3,191)
4747

>  <Formula> (3,191)
C27H19ClN2O3

>  <MolWeight> (3,191)
454.90436

>  <Cat> (3,191)
S8803

>  <Name> (3,191)
MK-3903

>  <Synonyms> (3,191)
N/A

>  <Target> (3,191)
AMPK

>  <Form> (3,191)
Free Base

>  <CAS> (3,191)
1219737-12-8

>  <URL> (3,191)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,192)
4748

>  <Formula> (3,192)
C17H13ClN2O3

>  <MolWeight> (3,192)
328.74972

>  <Cat> (3,192)
S8813

>  <Name> (3,192)
LIT-927

>  <Synonyms> (3,192)
N/A

>  <Target> (3,192)
CXCR

>  <Form> (3,192)
Free Base

>  <CAS> (3,192)
2172879-52-4

>  <URL> (3,192)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,193)
4749

>  <Formula> (3,193)
C17H11NO7

>  <MolWeight> (3,193)
341.27174

>  <Cat> (3,193)
S9193

>  <Name> (3,193)
Aristolochic acid A

>  <Synonyms> (3,193)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (3,193)
AP-1,NF-¦ÊB

>  <Form> (3,193)
Free Base

>  <CAS> (3,193)
313-67-7

>  <URL> (3,193)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/04092413262D

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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,194)
4750

>  <Formula> (3,194)
C24H28O4

>  <MolWeight> (3,194)
380.47672

>  <Cat> (3,194)
S9201

>  <Name> (3,194)
Levistilide A

>  <Synonyms> (3,194)
Diligustilide

>  <Target> (3,194)
P-gp

>  <Form> (3,194)
Free Base

>  <CAS> (3,194)
88182-33-6

>  <URL> (3,194)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,195)
4757

>  <Formula> (3,195)
C9H13N2O9P

>  <MolWeight> (3,195)
324.181281

>  <Cat> (3,195)
S9451

>  <Name> (3,195)
Uridine 5'-monophosphate

>  <Synonyms> (3,195)
Uridylic acid, 5'-Uridylic acid, Uridine phosphate, 5'-UMP, Uridine 5'-phosphoric acid

>  <Target> (3,195)
DNA/RNA Synthesis

>  <Form> (3,195)
Free Base

>  <CAS> (3,195)
58-97-9

>  <URL> (3,195)
http://www.selleckchem.com/products/uridine-5-monophosphate.html

$$$$

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   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,196)
4766

>  <Formula> (3,196)
C32H52Br2N4O4

>  <MolWeight> (3,196)
716.58768

>  <Cat> (3,196)
S9463

>  <Name> (3,196)
Demecarium Bromide

>  <Synonyms> (3,196)
N/A

>  <Target> (3,196)
AChR

>  <Form> (3,196)
Bromide

>  <CAS> (3,196)
56-94-0

>  <URL> (3,196)
N/A

$$$$

csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6335    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (3,197)
4779

>  <Formula> (3,197)
C10H12O2

>  <MolWeight> (3,197)
164.20108

>  <Cat> (3,197)
S9480

>  <Name> (3,197)
Raspberry Ketone

>  <Synonyms> (3,197)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (3,197)
PPAR

>  <Form> (3,197)
Free Base

>  <CAS> (3,197)
5471-51-2

>  <URL> (3,197)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,198)
4790

>  <Formula> (3,198)
C8H11NO3

>  <MolWeight> (3,198)
169.17784

>  <Cat> (3,198)
S9507

>  <Name> (3,198)
(?)-Norepinephrine

>  <Synonyms> (3,198)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (3,198)
Adrenergic Receptor

>  <Form> (3,198)
Free Base

>  <CAS> (3,198)
51-41-2

>  <URL> (3,198)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.1160    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    4.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    4.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6818    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5505    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    3.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.5058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,199)
4791

>  <Formula> (3,199)
C11H10BrN5

>  <MolWeight> (3,199)
292.1346

>  <Cat> (3,199)
S9508

>  <Name> (3,199)
Brimonidine

>  <Synonyms> (3,199)
Bromoxidine, UK 14304

>  <Target> (3,199)
Adrenergic Receptor

>  <Form> (3,199)
Free Base

>  <CAS> (3,199)
59803-98-4

>  <URL> (3,199)
http://www.selleckchem.com/products/brimonidine.html

$$$$

csChFnd80/04092413262D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8137    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6068    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098    0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0278    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    6.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    0.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    2.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0883    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6595    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    0.2396    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 17 18  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,200)
4792

>  <Formula> (3,200)
C15H25ClN2O4S

>  <MolWeight> (3,200)
364.888

>  <Cat> (3,200)
S9509

>  <Name> (3,200)
Tiapride Hydrochloride

>  <Synonyms> (3,200)
N/A

>  <Target> (3,200)
Dopamine Receptor

>  <Form> (3,200)
hydrochloride

>  <CAS> (3,200)
51012-33-0

>  <URL> (3,200)
http://www.selleckchem.com/products/tiapride-hydrochloride.html

$$$$

csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,201)
4793

>  <Formula> (3,201)
C19H22ClN

>  <MolWeight> (3,201)
299.83768

>  <Cat> (3,201)
S9510

>  <Name> (3,201)
Protriptyline hydrochloride

>  <Synonyms> (3,201)
N/A

>  <Target> (3,201)
5-HT Receptor

>  <Form> (3,201)
hydrochloride

>  <CAS> (3,201)
1225-55-4

>  <URL> (3,201)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,202)
4795

>  <Formula> (3,202)
C30H48O5

>  <MolWeight> (3,202)
488.69912

>  <Cat> (3,202)
S9514

>  <Name> (3,202)
Rotundic acid

>  <Synonyms> (3,202)
Rutundic acid

>  <Target> (3,202)
Akt,mTOR,p38 MAPK

>  <Form> (3,202)
Free Base

>  <CAS> (3,202)
20137-37-5

>  <URL> (3,202)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  2  0  0  0  0
 18 20  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
  7 15  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,203)
4802

>  <Formula> (3,203)
C18H19NO5

>  <MolWeight> (3,203)
329.34716

>  <Cat> (3,203)
S9563

>  <Name> (3,203)
Evodine

>  <Synonyms> (3,203)
N/A

>  <Target> (3,203)
P-gp

>  <Form> (3,203)
Free Base

>  <CAS> (3,203)
6989-38-4

>  <URL> (3,203)
http://www.selleckchem.com/products/evodine.html

$$$$

csChFnd80/04092413262D

 29 29  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,204)
4803

>  <Formula> (3,204)
C24H37ClN2O2

>  <MolWeight> (3,204)
421.01578

>  <Cat> (3,204)
S9566

>  <Name> (3,204)
Bepridil hydrochloride

>  <Synonyms> (3,204)
CERM 1978

>  <Target> (3,204)
Calcium Channel

>  <Form> (3,204)
hydrochloride

>  <CAS> (3,204)
74764-40-2

>  <URL> (3,204)
http://www.selleckchem.com/products/bepridil-hydrochloride.html

$$$$

csChFnd80/04092413262D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (3,205)
4804

>  <Formula> (3,205)
C36H49N5O8S

>  <MolWeight> (3,205)
711.86796

>  <Cat> (3,205)
S9567

>  <Name> (3,205)
Indinavir Sulfate

>  <Synonyms> (3,205)
Crixivan, L-735524, MK-639

>  <Target> (3,205)
COVID-19,HIV Protease

>  <Form> (3,205)
Sulfate

>  <CAS> (3,205)
157810-81-6

>  <URL> (3,205)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (3,206)
4805

>  <Formula> (3,206)
C9H17Cl2N5O3

>  <MolWeight> (3,206)
314.16898

>  <Cat> (3,206)
S9568

>  <Name> (3,206)
Sapropterin Dihydrochloride

>  <Synonyms> (3,206)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (3,206)
Hydroxylase

>  <Form> (3,206)
Dihydrochloride

>  <CAS> (3,206)
69056-38-8

>  <URL> (3,206)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,207)
4808

>  <Formula> (3,207)
C10H8O5

>  <MolWeight> (3,207)
208.16752

>  <Cat> (3,207)
S9503

>  <Name> (3,207)
Fraxetin

>  <Synonyms> (3,207)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (3,207)
Heme Oxygenase

>  <Form> (3,207)
free base

>  <CAS> (3,207)
574-84-5

>  <URL> (3,207)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,208)
4811

>  <Formula> (3,208)
C7H6O2

>  <MolWeight> (3,208)
122.12134

>  <Cat> (3,208)
S6008

>  <Name> (3,208)
p-Hydroxybenzaldehyde

>  <Synonyms> (3,208)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (3,208)
GABA Receptor

>  <Form> (3,208)
free base

>  <CAS> (3,208)
123-08-0

>  <URL> (3,208)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/04092413262D

 76 80  0  0  0  0  0  0  0  0999 V2000
    6.2419    8.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264    9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   10.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   12.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1813   13.2494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7890   13.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   14.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   14.5283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7104   15.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   13.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   14.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   13.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3210   13.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   11.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150   10.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   11.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4203   12.2498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498   11.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   13.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125   13.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3417   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6750   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0083   13.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   18.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4083    9.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 70 73  2  0  0  0  0
 64 73  1  0  0  0  0
 49 74  1  1  0  0  0
 57 63  1  0  0  0  0
 63 75  1  6  0  0  0
 62 76  1  6  0  0  0
M  END
>  <Mol_ID> (3,209)
4821

>  <Formula> (3,209)
C46H68N4O19S

>  <MolWeight> (3,209)
1013.11252

>  <Cat> (3,209)
S6172

>  <Name> (3,209)
Brucine sulfate heptahydrate

>  <Synonyms> (3,209)
N/A

>  <Target> (3,209)
GlyR

>  <Form> (3,209)
heptahydrate

>  <CAS> (3,209)
60583-39-3

>  <URL> (3,209)
http://www.selleck.cn/products/brucine-sulfate-heptahydrate.html

$$$$

csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,210)
4850

>  <Formula> (3,210)
C10H10O2

>  <MolWeight> (3,210)
162.1852

>  <Cat> (3,210)
S6221

>  <Name> (3,210)
Methyl cinnamate

>  <Synonyms> (3,210)
N/A

>  <Target> (3,210)
AMPK,CaMK,Tyrosinase

>  <Form> (3,210)
free base

>  <CAS> (3,210)
103-26-4

>  <URL> (3,210)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,211)
4903

>  <Formula> (3,211)
C14H11Cl2NO2

>  <MolWeight> (3,211)
296.14864

>  <Cat> (3,211)
S6073

>  <Name> (3,211)
Diclofenac acid

>  <Synonyms> (3,211)
N/A

>  <Target> (3,211)
COX,Immunology & Inflammation related

>  <Form> (3,211)
free base

>  <CAS> (3,211)
15307-86-5

>  <URL> (3,211)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/04092413262D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9929    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3133    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8769    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7185    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9490    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0277    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    7.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282    7.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1911    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.0155    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1964    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.3324    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4528    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    4.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.9992    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    1.9983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,212)
4906

>  <Formula> (3,212)
C9H14N3Na2O14P3

>  <MolWeight> (3,212)
527.119983

>  <Cat> (3,212)
S6077

>  <Name> (3,212)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (3,212)
N/A

>  <Target> (3,212)
DNA/RNA Synthesis

>  <Form> (3,212)
disodium salt

>  <CAS> (3,212)
36051-68-0

>  <URL> (3,212)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/04092413262D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,213)
4910

>  <Formula> (3,213)
C7H9N5

>  <MolWeight> (3,213)
163.17986

>  <Cat> (3,213)
S6088

>  <Name> (3,213)
6-(Dimethylamino)purine

>  <Synonyms> (3,213)
N,N-Dimethyladenine

>  <Target> (3,213)
Serine/threonin kinase

>  <Form> (3,213)
free base

>  <CAS> (3,213)
938-55-6

>  <URL> (3,213)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6396    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    2.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    1.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5610    1.3734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,214)
4914

>  <Formula> (3,214)
C5H7ClN2O2

>  <MolWeight> (3,214)
162.57428

>  <Cat> (3,214)
S6094

>  <Name> (3,214)
Imidazole-4(5)-acetic Acid Hydrochloride

>  <Synonyms> (3,214)
N/A

>  <Target> (3,214)
GABA Receptor

>  <Form> (3,214)
Hydrochloride

>  <CAS> (3,214)
3251-69-2

>  <URL> (3,214)
http://www.selleck.cn/products/imidazole-4-5-acetic-acid-hydrochloride.html

$$$$

csChFnd80/04092413262D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,215)
4921

>  <Formula> (3,215)
C29H50O2

>  <MolWeight> (3,215)
430.7061

>  <Cat> (3,215)
S6104

>  <Name> (3,215)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (3,215)
N/A

>  <Target> (3,215)
Vitamin

>  <Form> (3,215)
free base

>  <CAS> (3,215)
10191-41-0

>  <URL> (3,215)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/04092413262D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (3,216)
4929

>  <Formula> (3,216)
C8H10NO6PR

>  <MolWeight> (3,216)
247.141861

>  <Cat> (3,216)
S6115

>  <Name> (3,216)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (3,216)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (3,216)
DNA/RNA Synthesis

>  <Form> (3,216)
hydrate

>  <CAS> (3,216)
853645-22-4

>  <URL> (3,216)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,217)
4937

>  <Formula> (3,217)
C20H28O

>  <MolWeight> (3,217)
284.43572

>  <Cat> (3,217)
S6132

>  <Name> (3,217)
All trans-Retinal

>  <Synonyms> (3,217)
Retinaldehyde, Vitamin A aldehyde, Retinene

>  <Target> (3,217)
Retinoid Receptor

>  <Form> (3,217)
free base

>  <CAS> (3,217)
116-31-4

>  <URL> (3,217)
http://www.selleck.cn/products/all-trans-retinal.html

$$$$

csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,218)
4939

>  <Formula> (3,218)
C10H15N3O5

>  <MolWeight> (3,218)
257.2432

>  <Cat> (3,218)
S6138

>  <Name> (3,218)
5-Methylcytidine

>  <Synonyms> (3,218)
N/A

>  <Target> (3,218)
Nucleoside Analog/Antimetabolite

>  <Form> (3,218)
free base

>  <CAS> (3,218)
2140-61-6

>  <URL> (3,218)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,219)
4957

>  <Formula> (3,219)
C5H6O5

>  <MolWeight> (3,219)
146.09814

>  <Cat> (3,219)
S6237

>  <Name> (3,219)
2-Ketoglutaric acid

>  <Synonyms> (3,219)
alpha-ketoglutarate, alpha-ketoglutaric acid, 2-oxoglutaric acid

>  <Target> (3,219)
Tyrosinase

>  <Form> (3,219)
free base

>  <CAS> (3,219)
328-50-7

>  <URL> (3,219)
http://www.selleck.cn/products/2-ketoglutaric-acid.html

$$$$

csChFnd80/04092413262D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2131    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (3,220)
4982

>  <Formula> (3,220)
C2H4O3

>  <MolWeight> (3,220)
76.05136

>  <Cat> (3,220)
S6272

>  <Name> (3,220)
Glycolic acid

>  <Synonyms> (3,220)
dicarbonous acid, hydroxyacetic acid, hydroacetic acid

>  <Target> (3,220)
Tyrosinase

>  <Form> (3,220)
free base

>  <CAS> (3,220)
79-14-1

>  <URL> (3,220)
http://www.selleck.cn/products/glycolic-acid.html

$$$$

csChFnd80/04092413262D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3471    1.8628    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3651    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,221)
4991

>  <Formula> (3,221)
C8H20BrN

>  <MolWeight> (3,221)
210.1551

>  <Cat> (3,221)
S6284

>  <Name> (3,221)
Tetraethylammonium bromide

>  <Synonyms> (3,221)
TEAB, TEA bromide

>  <Target> (3,221)
Potassium Channel

>  <Form> (3,221)
bromide

>  <CAS> (3,221)
71-91-0

>  <URL> (3,221)
http://www.selleck.cn/products/tetraethylammonium-bromide.html

$$$$

csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    7.9738    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4033    5.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0012    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1756    2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,222)
5018

>  <Formula> (3,222)
C11H14N2O

>  <MolWeight> (3,222)
190.24166

>  <Cat> (3,222)
S6324

>  <Name> (3,222)
5-Methoxytryptamine

>  <Synonyms> (3,222)
Mexamine, Methoxytryptamine

>  <Target> (3,222)
5-HT Receptor

>  <Form> (3,222)
free base

>  <CAS> (3,222)
608-07-1

>  <URL> (3,222)
http://www.selleck.cn/products/5-methoxytryptamine.html

$$$$

csChFnd80/04092413262D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1799711-21-9

>  <URL> (3,224)
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   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,226)
5040

>  <Formula> (3,226)
C25H27N3O5

>  <MolWeight> (3,226)
449.49898

>  <Cat> (3,226)
S8760

>  <Name> (3,226)
Iberdomide (CC220)

>  <Synonyms> (3,226)
N/A

>  <Target> (3,226)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (3,226)
free base

>  <CAS> (3,226)
1323403-33-3

>  <URL> (3,226)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/04092413262D

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 40 41  1  0  0  0  0
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 45 46  2  0  0  0  0
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 44 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 48  1  0  0  0  0
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 31 56  1  0  0  0  0
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M  END
>  <Mol_ID> (3,227)
5041

>  <Formula> (3,227)
C42H45ClN8O7S

>  <MolWeight> (3,227)
841.3741

>  <Cat> (3,227)
S8762

>  <Name> (3,227)
dBET6

>  <Synonyms> (3,227)
N/A

>  <Target> (3,227)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (3,227)
free base

>  <CAS> (3,227)
1950634-92-0

>  <URL> (3,227)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,228)
5042

>  <Formula> (3,228)
C14H21N5O2S

>  <MolWeight> (3,228)
323.41384

>  <Cat> (3,228)
S8765

>  <Name> (3,228)
Abrocitinib (PF-04965842)

>  <Synonyms> (3,228)
N/A

>  <Target> (3,228)
JAK

>  <Form> (3,228)
free base

>  <CAS> (3,228)
1622902-68-4

>  <URL> (3,228)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/04092413262D

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M  END
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>  <Formula> (3,229)
C25H26N8O2S2

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534.65634

>  <Cat> (3,229)
S8778

>  <Name> (3,229)
UPGL00004

>  <Synonyms> (3,229)
N/A

>  <Target> (3,229)
Glutaminase

>  <Form> (3,229)
free base

>  <CAS> (3,229)
1890169-95-5

>  <URL> (3,229)
http://www.selleck.cn/products/upgl00004.html

$$$$

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M  END
>  <Mol_ID> (3,230)
5044

>  <Formula> (3,230)
C24H26FN7O3

>  <MolWeight> (3,230)
479.5067432

>  <Cat> (3,230)
S8780

>  <Name> (3,230)
AZD3229

>  <Synonyms> (3,230)
N/A

>  <Target> (3,230)
c-Kit,PDGFR

>  <Form> (3,230)
free base

>  <CAS> (3,230)
2248003-60-1

>  <URL> (3,230)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,231)
5045

>  <Formula> (3,231)
C20H18F2N6O

>  <MolWeight> (3,231)
396.3933264

>  <Cat> (3,231)
S8787

>  <Name> (3,231)
GSK'547

>  <Synonyms> (3,231)
N/A

>  <Target> (3,231)
RIP kinase

>  <Form> (3,231)
free base

>  <CAS> (3,231)
2226735-55-1

>  <URL> (3,231)
http://www.selleck.cn/products/gsk547.html

$$$$

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M  END
>  <Mol_ID> (3,232)
5046

>  <Formula> (3,232)
C18H11F3N2O

>  <MolWeight> (3,232)
328.2879496

>  <Cat> (3,232)
S8807

>  <Name> (3,232)
PFK158

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
Autophagy,PFKFB

>  <Form> (3,232)
free base

>  <CAS> (3,232)
1462249-75-7

>  <URL> (3,232)
http://www.selleck.cn/products/pfk158.html

$$$$

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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,233)
5047

>  <Formula> (3,233)
C31H39Cl2N5

>  <MolWeight> (3,233)
552.58086

>  <Cat> (3,233)
S8808

>  <Name> (3,233)
DC661

>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
Apoptosis related,Autophagy

>  <Form> (3,233)
free base

>  <CAS> (3,233)
1872387-43-3

>  <URL> (3,233)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2085    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    2.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,234)
5048

>  <Formula> (3,234)
C27H24F3N5O2

>  <MolWeight> (3,234)
507.5069696

>  <Cat> (3,234)
S8810

>  <Name> (3,234)
SPHINX31

>  <Synonyms> (3,234)
N/A

>  <Target> (3,234)
Serine/threonin kinase

>  <Form> (3,234)
free base

>  <CAS> (3,234)
1818389-84-2

>  <URL> (3,234)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2711    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4806    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,235)
5052

>  <Formula> (3,235)
C9H10INO3

>  <MolWeight> (3,235)
307.08507

>  <Cat> (3,235)
S6044

>  <Name> (3,235)
H-Tyr(3-I)-OH

>  <Synonyms> (3,235)
3-Iodo-L-tyrosine

>  <Target> (3,235)
Hydroxylase

>  <Form> (3,235)
free base

>  <CAS> (3,235)
70-78-0

>  <URL> (3,235)
http://www.selleck.cn/products/h-tyr-3-I-oh.html

$$$$

csChFnd80/04092413262D

 27 27  0  0  0  0  0  0  0  0999 V2000
   10.9523    6.2603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    8.3674    5.5497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.6428    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    3.3893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    3.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    4.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218    4.8497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.7218    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    3.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1315    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9218    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0218    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  2  0  0  0  0
 13 24  2  0  0  0  0
 13 26  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,236)
5059

>  <Formula> (3,236)
C12H19ClN4O7P2S

>  <MolWeight> (3,236)
460.767382

>  <Cat> (3,236)
S6102

>  <Name> (3,236)
Thiamine pyrophosphate hydrochloride

>  <Synonyms> (3,236)
cocarboxylase hydrochloride

>  <Target> (3,236)
Vitamin

>  <Form> (3,236)
hydrochloride

>  <CAS> (3,236)
154-87-0

>  <URL> (3,236)
http://www.selleck.cn/products/thiamine-pyrophosphate-hydrochloride.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,237)
5061

>  <Formula> (3,237)
C9H10ClNO3

>  <MolWeight> (3,237)
215.6336

>  <Cat> (3,237)
S6106

>  <Name> (3,237)
3-Chloro-L-tyrosine

>  <Synonyms> (3,237)
N/A

>  <Target> (3,237)
Peroxidases

>  <Form> (3,237)
free base

>  <CAS> (3,237)
7423-93-0

>  <URL> (3,237)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,238)
5062

>  <Formula> (3,238)
C7H16N4O2

>  <MolWeight> (3,238)
188.22754

>  <Cat> (3,238)
S6109

>  <Name> (3,238)
H-HoArg-OH

>  <Synonyms> (3,238)
L-homoarginine

>  <Target> (3,238)
phosphatase

>  <Form> (3,238)
free base

>  <CAS> (3,238)
156-86-5

>  <URL> (3,238)
http://www.selleck.cn/products/h-hoarg-oh.html

$$$$

csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6280    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,239)
5077

>  <Formula> (3,239)
C3H7NO3

>  <MolWeight> (3,239)
105.09258

>  <Cat> (3,239)
S6224

>  <Name> (3,239)
(R)-Serine

>  <Synonyms> (3,239)
N/A

>  <Target> (3,239)
NMDAR

>  <Form> (3,239)
free base

>  <CAS> (3,239)
312-84-5

>  <URL> (3,239)
http://www.selleck.cn/products/r-serine.html

$$$$

csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8505    1.4009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0614    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,240)
5079

>  <Formula> (3,240)
C5H9NO4

>  <MolWeight> (3,240)
147.12926

>  <Cat> (3,240)
S6266

>  <Name> (3,240)
(S)-Glutamic acid

>  <Synonyms> (3,240)
L-Glutamic acid

>  <Target> (3,240)
GluR

>  <Form> (3,240)
free base

>  <CAS> (3,240)
56-86-0

>  <URL> (3,240)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,241)
5091

>  <Formula> (3,241)
C21H19ClNO4+

>  <MolWeight> (3,241)
384.83286

>  <Cat> (3,241)
S1292

>  <Name> (3,241)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (3,241)
Broussonpapyrine chloride

>  <Target> (3,241)
PKC

>  <Form> (3,241)
Chloride

>  <CAS> (3,241)
3895-92-9

>  <URL> (3,241)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,242)
5092

>  <Formula> (3,242)
C18H20FN3O4

>  <MolWeight> (3,242)
361.3675032

>  <Cat> (3,242)
S1463

>  <Name> (3,242)
Ofloxacin

>  <Synonyms> (3,242)
DL8280

>  <Target> (3,242)
Topoisomerase

>  <Form> (3,242)
Free Base

>  <CAS> (3,242)
82419-36-1

>  <URL> (3,242)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/04092413262D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    4.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7973    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (3,243)
5095

>  <Formula> (3,243)
C7H16ClNO2

>  <MolWeight> (3,243)
181.66044

>  <Cat> (3,243)
S1805

>  <Name> (3,243)
Acetylcholine Chloride

>  <Synonyms> (3,243)
ACh chloride

>  <Target> (3,243)
AChR

>  <Form> (3,243)
Chloride

>  <CAS> (3,243)
60-31-1

>  <URL> (3,243)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  2 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,244)
5097

>  <Formula> (3,244)
C22H26O4

>  <MolWeight> (3,244)
354.43944

>  <Cat> (3,244)
S2072

>  <Name> (3,244)
Seratrodast(AA-2414)

>  <Synonyms> (3,244)
ABT-001

>  <Target> (3,244)
Prostaglandin Receptor

>  <Form> (3,244)
Free Base

>  <CAS> (3,244)
112665-43-7

>  <URL> (3,244)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,245)
5098

>  <Formula> (3,245)
C26H31Cl2N7O3

>  <MolWeight> (3,245)
560.47544

>  <Cat> (3,245)
S2183

>  <Name> (3,245)
Infigratinib (BGJ398)

>  <Synonyms> (3,245)
NVP-BGJ398

>  <Target> (3,245)
FGFR

>  <Form> (3,245)
Free Base

>  <CAS> (3,245)
872511-34-7

>  <URL> (3,245)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/04092413262D

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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,246)
5099

>  <Formula> (3,246)
C18H21F2N7O

>  <MolWeight> (3,246)
389.4024464

>  <Cat> (3,246)
S8804

>  <Name> (3,246)
Brepocitinib (PF-06700841)

>  <Synonyms> (3,246)
PF-841

>  <Target> (3,246)
JAK

>  <Form> (3,246)
Free Base

>  <CAS> (3,246)
1883299-62-4

>  <URL> (3,246)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,247)
5100

>  <Formula> (3,247)
C30H35N7O2

>  <MolWeight> (3,247)
525.6446

>  <Cat> (3,247)
S8817

>  <Name> (3,247)
Almonertinib (HS-10296)

>  <Synonyms> (3,247)
Aumolertinib, Ameile

>  <Target> (3,247)
EGFR

>  <Form> (3,247)
Free Base

>  <CAS> (3,247)
1899921-05-1

>  <URL> (3,247)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,248)
5101

>  <Formula> (3,248)
C22H21F4N3O4

>  <MolWeight> (3,248)
467.4134528

>  <Cat> (3,248)
S8821

>  <Name> (3,248)
GSK3179106

>  <Synonyms> (3,248)
N/A

>  <Target> (3,248)
c-RET

>  <Form> (3,248)
Free Base

>  <CAS> (3,248)
1627856-64-7

>  <URL> (3,248)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/04092413262D

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (3,249)
5102

>  <Formula> (3,249)
C20H22F9N3O2

>  <MolWeight> (3,249)
507.3932088

>  <Cat> (3,249)
S8823

>  <Name> (3,249)
ABX-1431

>  <Synonyms> (3,249)
N/A

>  <Target> (3,249)
Lipase

>  <Form> (3,249)
Free Base

>  <CAS> (3,249)
1446817-84-0

>  <URL> (3,249)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 12  6  1  0  0  0  0
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  3 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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M  END
>  <Mol_ID> (3,250)
5103

>  <Formula> (3,250)
C15H19Br2ClN4

>  <MolWeight> (3,250)
450.59916

>  <Cat> (3,250)
S8840

>  <Name> (3,250)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (3,250)
SEL120-34

>  <Target> (3,250)
CDK

>  <Form> (3,250)
hydrochloride

>  <CAS> (3,250)
1609452-30-3

>  <URL> (3,250)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/04092413262D

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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,251)
5104

>  <Formula> (3,251)
C33H31Cl2N3O5

>  <MolWeight> (3,251)
620.52234

>  <Cat> (3,251)
S8846

>  <Name> (3,251)
compound 3i (666-15)

>  <Synonyms> (3,251)
N/A

>  <Target> (3,251)
Epigenetic Reader Domain

>  <Form> (3,251)
Free Base

>  <CAS> (3,251)
1433286-70-4

>  <URL> (3,251)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,252)
5109

>  <Formula> (3,252)
C26H33NO2

>  <MolWeight> (3,252)
391.54572

>  <Cat> (3,252)
S2246

>  <Name> (3,252)
Abiraterone Acetate (CB7630)

>  <Synonyms> (3,252)
CB7630, CB-7630

>  <Target> (3,252)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (3,252)
Acetate

>  <CAS> (3,252)
154229-18-2

>  <URL> (3,252)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04092413262D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,253)
5110

>  <Formula> (3,253)
C19H17N3O

>  <MolWeight> (3,253)
303.35778

>  <Cat> (3,253)
S2382

>  <Name> (3,253)
Evodiamine

>  <Synonyms> (3,253)
Isoevodiamine

>  <Target> (3,253)
NF-¦ÊB

>  <Form> (3,253)
Free Base

>  <CAS> (3,253)
518-17-2

>  <URL> (3,253)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04092413262D

 46 52  0  0  0  0  0  0  0  0999 V2000
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    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (3,254)
5112

>  <Formula> (3,254)
C38H42N2O6

>  <MolWeight> (3,254)
622.74988

>  <Cat> (3,254)
S2403

>  <Name> (3,254)
Tetrandrine (NSC-77037)

>  <Synonyms> (3,254)
Fanchinine, d-Tetrandrine

>  <Target> (3,254)
Calcium Channel

>  <Form> (3,254)
Free Base

>  <CAS> (3,254)
518-34-3

>  <URL> (3,254)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (3,255)
5113

>  <Formula> (3,255)
C21H28O2

>  <MolWeight> (3,255)
312.44582

>  <Cat> (3,255)
S2611

>  <Name> (3,255)
Ethisterone

>  <Synonyms> (3,255)
17¦Á-Ethynyltestosterone

>  <Target> (3,255)
Estrogen/progestogen Receptor

>  <Form> (3,255)
Free Base

>  <CAS> (3,255)
434-03-7

>  <URL> (3,255)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/04092413262D

 37 42  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
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 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,256)
5114

>  <Formula> (3,256)
C27H27N7O2S

>  <MolWeight> (3,256)
513.61398

>  <Cat> (3,256)
S2684

>  <Name> (3,256)
Pidnarulex (CX-5461)

>  <Synonyms> (3,256)
N/A

>  <Target> (3,256)
DNA/RNA Synthesis

>  <Form> (3,256)
Free Base

>  <CAS> (3,256)
1138549-36-6

>  <URL> (3,256)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
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 28 29  2  0  0  0  0
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 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,257)
5115

>  <Formula> (3,257)
C23H21N5O3

>  <MolWeight> (3,257)
415.44454

>  <Cat> (3,257)
S2780

>  <Name> (3,257)
I-BET151 (GSK1210151A)

>  <Synonyms> (3,257)
N/A

>  <Target> (3,257)
Epigenetic Reader Domain

>  <Form> (3,257)
Free Base

>  <CAS> (3,257)
1300031-49-5

>  <URL> (3,257)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,258)
5116

>  <Formula> (3,258)
C24H29N3O2

>  <MolWeight> (3,258)
391.50596

>  <Cat> (3,258)
S2799

>  <Name> (3,258)
Daporinad

>  <Synonyms> (3,258)
FK866, APO866

>  <Target> (3,258)
Autophagy,NAMPT,Transferase

>  <Form> (3,258)
Free Base

>  <CAS> (3,258)
658084-64-1

>  <URL> (3,258)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,259)
5117

>  <Formula> (3,259)
C13H8Cl2N2O4

>  <MolWeight> (3,259)
327.11962

>  <Cat> (3,259)
S3030

>  <Name> (3,259)
Niclosamide (BAY2353)

>  <Synonyms> (3,259)
Niclocide, NSC 178296

>  <Target> (3,259)
Autophagy,STAT

>  <Form> (3,259)
Free Base

>  <CAS> (3,259)
50-65-7

>  <URL> (3,259)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04092413262D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,260)
5118

>  <Formula> (3,260)
C9H11NO5

>  <MolWeight> (3,260)
213.18734

>  <Cat> (3,260)
S3041

>  <Name> (3,260)
Droxidopa

>  <Synonyms> (3,260)
L-DOPS

>  <Target> (3,260)
Adrenergic Receptor

>  <Form> (3,260)
Free Base

>  <CAS> (3,260)
23651-95-8

>  <URL> (3,260)
http://www.selleck.cn/products/droxidopa-l-dops.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,261)
5120

>  <Formula> (3,261)
C20H18F2N3NaO5

>  <MolWeight> (3,261)
441.3605964

>  <Cat> (3,261)
S4642

>  <Name> (3,261)
Dolutegravir Sodium

>  <Synonyms> (3,261)
GSK-1349572A

>  <Target> (3,261)
Integrase

>  <Form> (3,261)
Sodium

>  <CAS> (3,261)
1051375-19-9

>  <URL> (3,261)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
   16.3141    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3141    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    2.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    5.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    3.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4685    3.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    4.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8685    3.7237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611    4.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2268    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    4.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    4.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    2.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    2.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    6.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    2.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,262)
5121

>  <Formula> (3,262)
C24H28ClN5O3

>  <MolWeight> (3,262)
469.96382

>  <Cat> (3,262)
S4672

>  <Name> (3,262)
Dimenhydrinate

>  <Synonyms> (3,262)
N/A

>  <Target> (3,262)
Histamine Receptor

>  <Form> (3,262)
Free Base

>  <CAS> (3,262)
523-87-5

>  <URL> (3,262)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/04092413262D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.0983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    3.8104    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,263)
5125

>  <Formula> (3,263)
C7H9ClN2

>  <MolWeight> (3,263)
156.61276

>  <Cat> (3,263)
S4956

>  <Name> (3,263)
Benzamidine HCl

>  <Synonyms> (3,263)
N/A

>  <Target> (3,263)
Serine/threonin kinase

>  <Form> (3,263)
HCl

>  <CAS> (3,263)
1670-14-0

>  <URL> (3,263)
http://www.selleck.cn/products/benzamidine-hcl.html

$$$$

csChFnd80/04092413262D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (3,264)
5126

>  <Formula> (3,264)
C28H34Cl2F2N2O

>  <MolWeight> (3,264)
523.4851664

>  <Cat> (3,264)
S5796

>  <Name> (3,264)
Vanoxerine dihydrochloride

>  <Synonyms> (3,264)
GBR-12909

>  <Target> (3,264)
Dopamine Receptor

>  <Form> (3,264)
dihydrochloride

>  <CAS> (3,264)
67469-78-7

>  <URL> (3,264)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.9590    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    2.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0851    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    3.1730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6754    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2564    3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    4.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6203    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660    5.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5984    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8108    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1735    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9611    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,265)
5128

>  <Formula> (3,265)
C18H23N3O5

>  <MolWeight> (3,265)
361.39232

>  <Cat> (3,265)
S5848

>  <Name> (3,265)
Frovatriptan Succinate

>  <Synonyms> (3,265)
SB 209509 Succinate,VML 251 Succinate

>  <Target> (3,265)
5-HT Receptor

>  <Form> (3,265)
Succinate

>  <CAS> (3,265)
158930-09-7

>  <URL> (3,265)
http://www.selleck.cn/products/frovatriptan-succinate.html

$$$$

csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4236    1.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5769    2.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    2.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,266)
5130

>  <Formula> (3,266)
C19H22ClN5O

>  <MolWeight> (3,266)
371.86388

>  <Cat> (3,266)
S5857

>  <Name> (3,266)
Trazodone

>  <Synonyms> (3,266)
AF-1161

>  <Target> (3,266)
5-HT Receptor

>  <Form> (3,266)
Free Base

>  <CAS> (3,266)
19794-93-5

>  <URL> (3,266)
http://www.selleck.cn/products/trazodone.html

$$$$

csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
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  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (3,267)
5134

>  <Formula> (3,267)
C13H22N2O6S

>  <MolWeight> (3,267)
334.38858

>  <Cat> (3,267)
S5886

>  <Name> (3,267)
Hodostin

>  <Synonyms> (3,267)
Neostigmine methyl sulfate, Syntostigmin, Neostigmeth

>  <Target> (3,267)
AChR

>  <Form> (3,267)
Free Base

>  <CAS> (3,267)
51-60-5

>  <URL> (3,267)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,268)
5136

>  <Formula> (3,268)
C16H20N4O2

>  <MolWeight> (3,268)
300.3556

>  <Cat> (3,268)
S5932

>  <Name> (3,268)
BIA 10-2474

>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
FAAH

>  <Form> (3,268)
Free Base

>  <CAS> (3,268)
1233855-46-3

>  <URL> (3,268)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   12.0065    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3730    3.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0081    3.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  2  0  0  0  0
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 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,269)
5138

>  <Formula> (3,269)
C24H28N2O5

>  <MolWeight> (3,269)
424.48952

>  <Cat> (3,269)
S5938

>  <Name> (3,269)
Benazepril

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
RAAS

>  <Form> (3,269)
Free Base

>  <CAS> (3,269)
86541-75-5

>  <URL> (3,269)
http://www.selleck.cn/products/benazepril.html

$$$$

csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 21  2  1  0  0  0  0
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 11  3  1  0  0  0  0
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 10  4  2  0  0  0  0
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 25  5  2  0  0  0  0
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 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
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 22 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,270)
5140

>  <Formula> (3,270)
C21H25ClN2O3

>  <MolWeight> (3,270)
388.8878

>  <Cat> (3,270)
S5940

>  <Name> (3,270)
Bepotastine

>  <Synonyms> (3,270)
N/A

>  <Target> (3,270)
COVID-19,Histamine Receptor

>  <Form> (3,270)
Free Base

>  <CAS> (3,270)
125602-71-3

>  <URL> (3,270)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,271)
5146

>  <Formula> (3,271)
C6H13NO5

>  <MolWeight> (3,271)
179.17112

>  <Cat> (3,271)
S6400

>  <Name> (3,271)
Glucosamine

>  <Synonyms> (3,271)
2-amino-2-deoxy-D-glucose

>  <Target> (3,271)
HIF

>  <Form> (3,271)
Free Base

>  <CAS> (3,271)
3416-24-8

>  <URL> (3,271)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,272)
5151

>  <Formula> (3,272)
C12H19Cl2NO

>  <MolWeight> (3,272)
264.19136

>  <Cat> (3,272)
S6407

>  <Name> (3,272)
Tulobuterol hydrochloride

>  <Synonyms> (3,272)
N/A

>  <Target> (3,272)
Androgen Receptor

>  <Form> (3,272)
hydrochloride

>  <CAS> (3,272)
56776-01-3

>  <URL> (3,272)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,273)
5153

>  <Formula> (3,273)
C18H27NO3

>  <MolWeight> (3,273)
305.41188

>  <Cat> (3,273)
S6409

>  <Name> (3,273)
Zucapsaicin

>  <Synonyms> (3,273)
N/A

>  <Target> (3,273)
TRP Channel

>  <Form> (3,273)
Free Base

>  <CAS> (3,273)
25775-90-0

>  <URL> (3,273)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,274)
5154

>  <Formula> (3,274)
C19H20ClN3

>  <MolWeight> (3,274)
325.8352

>  <Cat> (3,274)
S6410

>  <Name> (3,274)
Clemizole

>  <Synonyms> (3,274)
N/A

>  <Target> (3,274)
Dopamine Receptor,TRP Channel

>  <Form> (3,274)
Free Base

>  <CAS> (3,274)
442-52-4

>  <URL> (3,274)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,275)
5156

>  <Formula> (3,275)
C32H36N2O3

>  <MolWeight> (3,275)
496.63984

>  <Cat> (3,275)
S6413

>  <Name> (3,275)
fexaramine

>  <Synonyms> (3,275)
N/A

>  <Target> (3,275)
FXR

>  <Form> (3,275)
Free Base

>  <CAS> (3,275)
574013-66-4

>  <URL> (3,275)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,276)
5157

>  <Formula> (3,276)
C23H26N6O2

>  <MolWeight> (3,276)
418.49154

>  <Cat> (3,276)
S6414

>  <Name> (3,276)
Apilimod (STA-5326)

>  <Synonyms> (3,276)
STA-5326

>  <Target> (3,276)
Interleukins,PIKfyve

>  <Form> (3,276)
Free Base

>  <CAS> (3,276)
541550-19-0

>  <URL> (3,276)
http://www.selleck.cn/products/apilimod.html

$$$$

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>  <Mol_ID> (3,277)
5159

>  <Formula> (3,277)
C34H36FN5O2

>  <MolWeight> (3,277)
565.6803432

>  <Cat> (3,277)
S6416

>  <Name> (3,277)
JNJ 31020028

>  <Synonyms> (3,277)
N/A

>  <Target> (3,277)
NPY receptor

>  <Form> (3,277)
Free Base

>  <CAS> (3,277)
1094873-14-9

>  <URL> (3,277)
https://www.selleckchem.com/products/jnj-31020028.html

$$$$

csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,278)
5160

>  <Formula> (3,278)
C21H20N4O

>  <MolWeight> (3,278)
344.4097

>  <Cat> (3,278)
S6417

>  <Name> (3,278)
GK921

>  <Synonyms> (3,278)
N/A

>  <Target> (3,278)
Glutaminase

>  <Form> (3,278)
Free Base

>  <CAS> (3,278)
1025015-40-0

>  <URL> (3,278)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,279)
5161

>  <Formula> (3,279)
C25H35N3O2

>  <MolWeight> (3,279)
409.5643

>  <Cat> (3,279)
S6418

>  <Name> (3,279)
PF 429242

>  <Synonyms> (3,279)
N/A

>  <Target> (3,279)
S1P Receptor

>  <Form> (3,279)
Free Base

>  <CAS> (3,279)
947303-87-9

>  <URL> (3,279)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/04092413262D

 14 13  0  0  0  0  0  0  0  0999 V2000
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Ro 19-6327

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MAO

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103878-83-7

>  <URL> (3,280)
http://www.selleck.cn/products/lazabemide.html

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C23H19NO3

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357.40186

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S6424

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TAS-301

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N/A

>  <Target> (3,281)
PKC

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Free Base

>  <CAS> (3,281)
193620-69-8

>  <URL> (3,281)
http://www.selleck.cn/products/tas-301.html

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csChFnd80/04092413262D

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5168

>  <Formula> (3,282)
C17H17ClN2O2

>  <MolWeight> (3,282)
316.78208

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S6425

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>  <Synonyms> (3,282)
N/A

>  <Target> (3,282)
GPR

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>  <CAS> (3,282)
1802326-66-4

>  <URL> (3,282)
http://www.selleck.cn/products/jnj-63533054.html

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5170

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C24H29N3O3S

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S6427

>  <Name> (3,283)
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>  <Synonyms> (3,283)
N/A

>  <Target> (3,283)
Liver X Receptor

>  <Form> (3,283)
Free Base

>  <CAS> (3,283)
898800-26-5

>  <URL> (3,283)
https://www.selleckchem.com/products/az876.html

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>  <Formula> (3,284)
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153504-70-2

>  <URL> (3,284)
https://www.selleckchem.com/products/cevimeline.html

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M  END
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C25H36N6O4S

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516.65614

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S6433

>  <Name> (3,285)
Udenafil

>  <Synonyms> (3,285)
N/A

>  <Target> (3,285)
PDE

>  <Form> (3,285)
Free Base

>  <CAS> (3,285)
268203-93-6

>  <URL> (3,285)
http://www.selleck.cn/products/udenafil.html

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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,286)
5176

>  <Formula> (3,286)
C20H22N2S

>  <MolWeight> (3,286)
322.46708

>  <Cat> (3,286)
S6435

>  <Name> (3,286)
Mequitazine

>  <Synonyms> (3,286)
LM-209

>  <Target> (3,286)
Histamine Receptor

>  <Form> (3,286)
Free Base

>  <CAS> (3,286)
29216-28-2

>  <URL> (3,286)
http://www.selleck.cn/products/mequitazine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,287)
5185

>  <Formula> (3,287)
C18H22N2O2

>  <MolWeight> (3,287)
298.37948

>  <Cat> (3,287)
S6447

>  <Name> (3,287)
Carazolol

>  <Synonyms> (3,287)
N/A

>  <Target> (3,287)
Adrenergic Receptor

>  <Form> (3,287)
Free Base

>  <CAS> (3,287)
57775-29-8

>  <URL> (3,287)
http://www.selleck.cn/products/carazolol.html

$$$$

csChFnd80/04092413262D

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5188

>  <Formula> (3,288)
C17H18F2N2O

>  <MolWeight> (3,288)
304.3344264

>  <Cat> (3,288)
S2132

>  <Name> (3,288)
SR-4370

>  <Synonyms> (3,288)
N/A

>  <Target> (3,288)
HDAC

>  <Form> (3,288)
Free Base

>  <CAS> (3,288)
1816294-67-3

>  <URL> (3,288)
http://www.selleck.cn/products/sr4370.html

$$$$

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>  <Mol_ID> (3,289)
5190

>  <Formula> (3,289)
C23H32N6O6S2

>  <MolWeight> (3,289)
552.66678

>  <Cat> (3,289)
S6452

>  <Name> (3,289)
Delavirdine mesylate

>  <Synonyms> (3,289)
U 90152 mesylate

>  <Target> (3,289)
Reverse Transcriptase

>  <Form> (3,289)
mesylate

>  <CAS> (3,289)
147221-93-0

>  <URL> (3,289)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/04092413262D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
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 10 14  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,290)
5193

>  <Formula> (3,290)
C24H30ClN3O7

>  <MolWeight> (3,290)
507.9639

>  <Cat> (3,290)
S6455

>  <Name> (3,290)
Clebopride malate

>  <Synonyms> (3,290)
N/A

>  <Target> (3,290)
Dopamine Receptor

>  <Form> (3,290)
malate

>  <CAS> (3,290)
57645-91-7

>  <URL> (3,290)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  9 12  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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M  END
>  <Mol_ID> (3,291)
5195

>  <Formula> (3,291)
C19H19FO4

>  <MolWeight> (3,291)
330.3501632

>  <Cat> (3,291)
S6457

>  <Name> (3,291)
Flurbiprofen Axetil

>  <Synonyms> (3,291)
N/A

>  <Target> (3,291)
COX

>  <Form> (3,291)
Free Base

>  <CAS> (3,291)
91503-79-6

>  <URL> (3,291)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
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  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,292)
5199

>  <Formula> (3,292)
C12H15N3O5S

>  <MolWeight> (3,292)
313.3296

>  <Cat> (3,292)
S6462

>  <Name> (3,292)
Amezinium (methylsulfate)

>  <Synonyms> (3,292)
N/A

>  <Target> (3,292)
MAO

>  <Form> (3,292)
methylsulfate

>  <CAS> (3,292)
30578-37-1

>  <URL> (3,292)
http://www.selleck.cn/products/amezinium.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (3,293)
5203

>  <Formula> (3,293)
C24H34N2O5

>  <MolWeight> (3,293)
430.53716

>  <Cat> (3,293)
S6468

>  <Name> (3,293)
Trandolapril

>  <Synonyms> (3,293)
RU44570

>  <Target> (3,293)
ACE,RAAS

>  <Form> (3,293)
Free Base

>  <CAS> (3,293)
87679-37-6

>  <URL> (3,293)
http://www.selleck.cn/products/trandolapril.html

$$$$

csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,294)
5204

>  <Formula> (3,294)
C16H22N4O

>  <MolWeight> (3,294)
286.37208

>  <Cat> (3,294)
S6469

>  <Name> (3,294)
Thonzylamine

>  <Synonyms> (3,294)
Neohetramine

>  <Target> (3,294)
AChR,Histamine Receptor

>  <Form> (3,294)
Free Base

>  <CAS> (3,294)
91-85-0

>  <URL> (3,294)
http://www.selleck.cn/products/thonzylamine.html

$$$$

csChFnd80/04092413262D

 36 38  0  0  0  0  0  0  0  0999 V2000
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   11.0039    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7911    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7914    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2123    0.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6291    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2543    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4627    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1603    2.6060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2747    5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    7.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329    7.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    9.3334    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
  9 10  1  0  0  0  0
  3 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 24 29  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,295)
5205

>  <Formula> (3,295)
C22H17Cl2F6N3O3

>  <MolWeight> (3,295)
556.2850992

>  <Cat> (3,295)
S6470

>  <Name> (3,295)
Fluralaner

>  <Synonyms> (3,295)
A1443, AH252723

>  <Target> (3,295)
Chloride Channel,GABA Receptor

>  <Form> (3,295)
Free Base

>  <CAS> (3,295)
864731-61-3

>  <URL> (3,295)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8639    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2232    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9129    5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,296)
5206

>  <Formula> (3,296)
C20H24N2OS

>  <MolWeight> (3,296)
340.48236

>  <Cat> (3,296)
S6471

>  <Name> (3,296)
Lucanthone

>  <Synonyms> (3,296)
N/A

>  <Target> (3,296)
Autophagy

>  <Form> (3,296)
Free Base

>  <CAS> (3,296)
479-50-5

>  <URL> (3,296)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0749    2.3537    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5464    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3249    2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624    3.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9226    3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7215    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7315    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7193    2.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4329    3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 31 28  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,297)
5208

>  <Formula> (3,297)
C26H41Br2NO4

>  <MolWeight> (3,297)
591.41604

>  <Cat> (3,297)
S6473

>  <Name> (3,297)
Pinaverium bromide

>  <Synonyms> (3,297)
Icosapentaenoic acid

>  <Target> (3,297)
Calcium Channel

>  <Form> (3,297)
bromide

>  <CAS> (3,297)
53251-94-8

>  <URL> (3,297)
http://www.selleck.cn/products/pinaverium-bromide.html

$$$$

csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,298)
5216

>  <Formula> (3,298)
C23H18N6O2

>  <MolWeight> (3,298)
410.42802

>  <Cat> (3,298)
S7137

>  <Name> (3,298)
GLPG0634 analogue

>  <Synonyms> (3,298)
N/A

>  <Target> (3,298)
JAK

>  <Form> (3,298)
Free Base

>  <CAS> (3,298)
1206101-20-3

>  <URL> (3,298)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,299)
5217

>  <Formula> (3,299)
C31H39N7O2

>  <MolWeight> (3,299)
541.68706

>  <Cat> (3,299)
S7164

>  <Name> (3,299)
GSK343

>  <Synonyms> (3,299)
N/A

>  <Target> (3,299)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (3,299)
Free Base

>  <CAS> (3,299)
1346704-33-3

>  <URL> (3,299)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,300)
5218

>  <Formula> (3,300)
C31H32BrNO4S2

>  <MolWeight> (3,300)
626.62408

>  <Cat> (3,300)
S7934

>  <Name> (3,300)
SR9243

>  <Synonyms> (3,300)
N/A

>  <Target> (3,300)
Liver X Receptor

>  <Form> (3,300)
Free Base

>  <CAS> (3,300)
1613028-81-1

>  <URL> (3,300)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,301)
5219

>  <Formula> (3,301)
C29H39ClN7O2P

>  <MolWeight> (3,301)
584.092421

>  <Cat> (3,301)
S8229

>  <Name> (3,301)
Brigatinib (AP26113)

>  <Synonyms> (3,301)
N/A

>  <Target> (3,301)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (3,301)
Free Base

>  <CAS> (3,301)
1197953-54-0

>  <URL> (3,301)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

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M  END
>  <Mol_ID> (3,302)
5220

>  <Formula> (3,302)
C19H18N4O3

>  <MolWeight> (3,302)
350.37122

>  <Cat> (3,302)
S8684

>  <Name> (3,302)
Selective JAK3 inhibitor 1

>  <Synonyms> (3,302)
N/A

>  <Target> (3,302)
JAK

>  <Form> (3,302)
Free Base

>  <CAS> (3,302)
1443235-95-7

>  <URL> (3,302)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/04092413262D

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  1  2  2  0  0  0  0
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 14  9  1  0  0  0  0
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 19 20  2  0  0  0  0
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M  END
>  <Mol_ID> (3,303)
5221

>  <Formula> (3,303)
C23H20FN7O

>  <MolWeight> (3,303)
429.4496032

>  <Cat> (3,303)
S8693

>  <Name> (3,303)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (3,303)
N/A

>  <Target> (3,303)
PI3K

>  <Form> (3,303)
Free Base

>  <CAS> (3,303)
2088525-31-7

>  <URL> (3,303)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,304)
5222

>  <Formula> (3,304)
C37H41N9O3S

>  <MolWeight> (3,304)
691.84494

>  <Cat> (3,304)
S8701

>  <Name> (3,304)
MK-8353 (SCH900353)

>  <Synonyms> (3,304)
N/A

>  <Target> (3,304)
ERK

>  <Form> (3,304)
Free Base

>  <CAS> (3,304)
1184173-73-6

>  <URL> (3,304)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/04092413262D

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1627929-55-8

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http://www.selleck.cn/products/plx51107.html

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MCT

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724440-27-1

>  <URL> (3,306)
http://www.selleck.cn/products/bay-8002.html

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1628607-64-6

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HDAC

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>  <URL> (3,308)
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>  <Formula> (3,309)
C32H31N3O5S

>  <MolWeight> (3,309)
569.67064

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S8788

>  <Name> (3,309)
CH7057288

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
Trk receptor

>  <Form> (3,309)
Free Base

>  <CAS> (3,309)
2095616-82-1

>  <URL> (3,309)
http://www.selleck.cn/products/ch7057288.html

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>  <Mol_ID> (3,310)
5228

>  <Formula> (3,310)
C27H29N5O3

>  <MolWeight> (3,310)
471.55086

>  <Cat> (3,310)
S8791

>  <Name> (3,310)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,310)
N/A

>  <Target> (3,310)
BTK

>  <Form> (3,310)
Free Base

>  <CAS> (3,310)
1691249-45-2

>  <URL> (3,310)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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>  <Mol_ID> (3,311)
5229

>  <Formula> (3,311)
C25H37N5O2S

>  <MolWeight> (3,311)
471.65858

>  <Cat> (3,311)
S8792

>  <Name> (3,311)
UAMC-3203

>  <Synonyms> (3,311)
N/A

>  <Target> (3,311)
Ferroptosis

>  <Form> (3,311)
Free Base

>  <CAS> (3,311)
2271358-64-4

>  <URL> (3,311)
http://www.selleck.cn/products/uamc-3203.html

$$$$

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>  <Mol_ID> (3,312)
5230

>  <Formula> (3,312)
C22H16F4N4OS

>  <MolWeight> (3,312)
460.4472528

>  <Cat> (3,312)
S8793

>  <Name> (3,312)
ULK-101

>  <Synonyms> (3,312)
N/A

>  <Target> (3,312)
Autophagy,ULK

>  <Form> (3,312)
Free Base

>  <CAS> (3,312)
2443816-45-1

>  <URL> (3,312)
http://www.selleck.cn/products/ulk-101.html

$$$$

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M  END
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5231

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C27H23FN4O4

>  <MolWeight> (3,313)
486.4943232

>  <Cat> (3,313)
S8795

>  <Name> (3,313)
FDL169

>  <Synonyms> (3,313)
N/A

>  <Target> (3,313)
CFTR

>  <Form> (3,313)
Free Base

>  <CAS> (3,313)
1628416-28-3

>  <URL> (3,313)
http://www.selleck.cn/products/fdl169.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,314)
6468

>  <Formula> (3,314)
C14H14ClFN8

>  <MolWeight> (3,314)
348.7659632

>  <Cat> (3,314)
S2162

>  <Name> (3,314)
AZD1480

>  <Synonyms> (3,314)
N/A

>  <Target> (3,314)
JAK

>  <Form> (3,314)
free base

>  <CAS> (3,314)
935666-88-9

>  <URL> (3,314)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,315)
6469

>  <Formula> (3,315)
C18H16O3

>  <MolWeight> (3,315)
280.31784

>  <Cat> (3,315)
S2188

>  <Name> (3,315)
Phenprocoumon

>  <Synonyms> (3,315)
Marcoumar, Marcumar and Falithrom,Ro 1-4849

>  <Target> (3,315)
5-alpha Reductase

>  <Form> (3,315)
free base

>  <CAS> (3,315)
435-97-2,53621-47-9 (sodium salt)

>  <URL> (3,315)
http://www.selleck.cn/products/Phenprocoumon(Marcumar).html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,316)
6470

>  <Formula> (3,316)
C30H48N2O12

>  <MolWeight> (3,316)
628.70832

>  <Cat> (3,316)
S3153

>  <Name> (3,316)
Levalbuterol tartrate

>  <Synonyms> (3,316)
Levosalbutamol tartrate

>  <Target> (3,316)
Adrenergic Receptor

>  <Form> (3,316)
tartrate

>  <CAS> (3,316)
661464-94-4

>  <URL> (3,316)
http://www.selleck.cn/products/levalbuterol-hydrochloride.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,317)
6472

>  <Formula> (3,317)
C17H26ClNO3

>  <MolWeight> (3,317)
327.84624

>  <Cat> (3,317)
S5921

>  <Name> (3,317)
Cyclopentolate Hydrochloride

>  <Synonyms> (3,317)
N/A

>  <Target> (3,317)
AChR

>  <Form> (3,317)
Hydrochloride

>  <CAS> (3,317)
5870-29-1

>  <URL> (3,317)
http://www.selleck.cn/products/cyclopentolate-hydrochloride.html

$$$$

csChFnd80/04092413262D

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 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,318)
6474

>  <Formula> (3,318)
C26H21F3N4O4

>  <MolWeight> (3,318)
510.4645496

>  <Cat> (3,318)
S6412

>  <Name> (3,318)
Altiratinib

>  <Synonyms> (3,318)
DCC-2701

>  <Target> (3,318)
c-Met,Tie-2,Trk receptor,VEGFR

>  <Form> (3,318)
free base

>  <CAS> (3,318)
1345847-93-9

>  <URL> (3,318)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 18  5  2  0  0  0  0
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 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 27 15  2  0  0  0  0
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M  END
>  <Mol_ID> (3,319)
6476

>  <Formula> (3,319)
C27H29F3O6S

>  <MolWeight> (3,319)
538.5757696

>  <Cat> (3,319)
S6487

>  <Name> (3,319)
fluticasone furoate

>  <Synonyms> (3,319)
GW685698

>  <Target> (3,319)
Adrenergic Receptor

>  <Form> (3,319)
free base

>  <CAS> (3,319)
397864-44-7

>  <URL> (3,319)
http://www.selleck.cn/products/fluticasone-furoate.html

$$$$

csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  9 11  1  0  0  0  0
  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,320)
6478

>  <Formula> (3,320)
C17H11ClF3N5O3

>  <MolWeight> (3,320)
425.7491496

>  <Cat> (3,320)
S6492

>  <Name> (3,320)
Doravirine (MK-1439)

>  <Synonyms> (3,320)
N/A

>  <Target> (3,320)
Reverse Transcriptase

>  <Form> (3,320)
free base

>  <CAS> (3,320)
1338225-97-0

>  <URL> (3,320)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,321)
6480

>  <Formula> (3,321)
C9H5ClN4

>  <MolWeight> (3,321)
204.6158

>  <Cat> (3,321)
S6494

>  <Name> (3,321)
CCCP

>  <Synonyms> (3,321)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (3,321)
IFN,STING

>  <Form> (3,321)
free base

>  <CAS> (3,321)
555-60-2

>  <URL> (3,321)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,322)
6481

>  <Formula> (3,322)
C8H7BrO3

>  <MolWeight> (3,322)
231.04338

>  <Cat> (3,322)
S6495

>  <Name> (3,322)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (3,322)
N/A

>  <Target> (3,322)
IRE1

>  <Form> (3,322)
free base

>  <CAS> (3,322)
20035-41-0

>  <URL> (3,322)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (3,323)
6483

>  <Formula> (3,323)
C13H13NO3S

>  <MolWeight> (3,323)
263.31222

>  <Cat> (3,323)
S6497

>  <Name> (3,323)
SMI-16a

>  <Synonyms> (3,323)
N/A

>  <Target> (3,323)
Pim

>  <Form> (3,323)
free base

>  <CAS> (3,323)
587852-28-6

>  <URL> (3,323)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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 10 13  2  0  0  0  0
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 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 17 20  2  0  0  0  0
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 19 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,324)
6484

>  <Formula> (3,324)
C19H14F3N3O3

>  <MolWeight> (3,324)
389.3279696

>  <Cat> (3,324)
S6498

>  <Name> (3,324)
T56-LIMKi

>  <Synonyms> (3,324)
N/A

>  <Target> (3,324)
LIM kinase

>  <Form> (3,324)
free base

>  <CAS> (3,324)
924473-59-6

>  <URL> (3,324)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,325)
6485

>  <Formula> (3,325)
C16H13ClN4

>  <MolWeight> (3,325)
296.75422

>  <Cat> (3,325)
S6499

>  <Name> (3,325)
PF-6260933

>  <Synonyms> (3,325)
PF-06260933

>  <Target> (3,325)
MAP4K

>  <Form> (3,325)
free base

>  <CAS> (3,325)
1811510-56-1

>  <URL> (3,325)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,326)
6486

>  <Formula> (3,326)
C16H13FN2O2

>  <MolWeight> (3,326)
284.2850232

>  <Cat> (3,326)
S6500

>  <Name> (3,326)
KX1-004

>  <Synonyms> (3,326)
N/A

>  <Target> (3,326)
Src

>  <Form> (3,326)
free base

>  <CAS> (3,326)
518058-84-9

>  <URL> (3,326)
http://www.selleck.cn/products/kx1-004.html

$$$$

csChFnd80/04092413262D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
 31 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,327)
6487

>  <Formula> (3,327)
C25H25N3O2S

>  <MolWeight> (3,327)
431.5499

>  <Cat> (3,327)
S6501

>  <Name> (3,327)
NVP 231

>  <Synonyms> (3,327)
N/A

>  <Target> (3,327)
Caspase,Others

>  <Form> (3,327)
free base

>  <CAS> (3,327)
362003-83-6

>  <URL> (3,327)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0500    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8417    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2230    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,328)
6488

>  <Formula> (3,328)
C22H19ClN2O6S

>  <MolWeight> (3,328)
474.91406

>  <Cat> (3,328)
S6503

>  <Name> (3,328)
LX2343

>  <Synonyms> (3,328)
N/A

>  <Target> (3,328)
BACE

>  <Form> (3,328)
free base

>  <CAS> (3,328)
333745-53-2

>  <URL> (3,328)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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   15.7612    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
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  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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 21 24  1  0  0  0  0
 16 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  6  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,329)
6489

>  <Formula> (3,329)
C25H25Cl2FN6O3

>  <MolWeight> (3,329)
547.4088032

>  <Cat> (3,329)
S6505

>  <Name> (3,329)
X-376

>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
ALK

>  <Form> (3,329)
free base

>  <CAS> (3,329)
1365267-27-1

>  <URL> (3,329)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
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 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 17  1  0  0  0  0
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 18 14  1  0  0  0  0
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 20 16  2  0  0  0  0
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 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,330)
6490

>  <Formula> (3,330)
C16H15N3O2

>  <MolWeight> (3,330)
281.3092

>  <Cat> (3,330)
S6506

>  <Name> (3,330)
Compound 401

>  <Synonyms> (3,330)
N/A

>  <Target> (3,330)
DNA-PK,mTOR

>  <Form> (3,330)
free base

>  <CAS> (3,330)
168425-64-7

>  <URL> (3,330)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,331)
6492

>  <Formula> (3,331)
C24H26N4O3S

>  <MolWeight> (3,331)
450.55324

>  <Cat> (3,331)
S6508

>  <Name> (3,331)
Mitapivat

>  <Synonyms> (3,331)
AG-348

>  <Target> (3,331)
PKM

>  <Form> (3,331)
free base

>  <CAS> (3,331)
1260075-17-9

>  <URL> (3,331)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  6 10  2  0  0  0  0
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  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,332)
6493

>  <Formula> (3,332)
C16H12N2O3

>  <MolWeight> (3,332)
280.27808

>  <Cat> (3,332)
S6509

>  <Name> (3,332)
AG 494

>  <Synonyms> (3,332)
N/A

>  <Target> (3,332)
EGFR

>  <Form> (3,332)
free base

>  <CAS> (3,332)
133550-35-3

>  <URL> (3,332)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
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   10.0012    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,333)
6494

>  <Formula> (3,333)
C14H19Cl2N3O2S

>  <MolWeight> (3,333)
364.29056

>  <Cat> (3,333)
S6510

>  <Name> (3,333)
Iso-H7 dihydrochloride

>  <Synonyms> (3,333)
N/A

>  <Target> (3,333)
Phosphorylase

>  <Form> (3,333)
dihydrochloride

>  <CAS> (3,333)
140663-38-3

>  <URL> (3,333)
http://www.selleck.cn/products/iso-h7-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    0.8876    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9224    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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M  END
>  <Mol_ID> (3,334)
6495

>  <Formula> (3,334)
C13H19NO2

>  <MolWeight> (3,334)
221.29546

>  <Cat> (3,334)
S6511

>  <Name> (3,334)
RIPA-56

>  <Synonyms> (3,334)
N/A

>  <Target> (3,334)
RIP kinase

>  <Form> (3,334)
free base

>  <CAS> (3,334)
1956370-21-0

>  <URL> (3,334)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/04092413262D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1290    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  1  0  0  0
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  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
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  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,335)
6496

>  <Formula> (3,335)
C16H23NO4

>  <MolWeight> (3,335)
293.35812

>  <Cat> (3,335)
S6512

>  <Name> (3,335)
Defensamide (MHP)

>  <Synonyms> (3,335)
N/A

>  <Target> (3,335)
SPHK

>  <Form> (3,335)
free base

>  <CAS> (3,335)
1104874-94-3

>  <URL> (3,335)
http://www.selleck.cn/products/defensamide.html

$$$$

csChFnd80/04092413262D

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N/A

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Phospholipase (e.g. PLA)

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free base

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106392-48-7

>  <URL> (3,341)
http://www.selleck.cn/products/st271.html

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>  <Formula> (3,342)
C14H8Cl2N2

>  <MolWeight> (3,342)
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S6523

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>  <Synonyms> (3,342)
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>  <Target> (3,342)
BCRP,EGFR

>  <Form> (3,342)
free base

>  <CAS> (3,342)
136831-49-7

>  <URL> (3,342)
http://www.selleck.cn/products/rg14620.html

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C23H24N2O

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344.44946

>  <Cat> (3,343)
S6524

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NSC 42834

>  <Synonyms> (3,343)
JAK2 Inhibitor V, Z3

>  <Target> (3,343)
JAK

>  <Form> (3,343)
free base

>  <CAS> (3,343)
195371-52-9

>  <URL> (3,343)
http://www.selleck.cn/products/nsc-42834.html

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>  <Formula> (3,344)
C19H18N2O3

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322.35782

>  <Cat> (3,344)
S6525

>  <Name> (3,344)
AG 555

>  <Synonyms> (3,344)
Tyrphostin B46

>  <Target> (3,344)
EGFR

>  <Form> (3,344)
free base

>  <CAS> (3,344)
133550-34-2

>  <URL> (3,344)
http://www.selleck.cn/products/ag555.html

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N/A

>  <Target> (3,345)
Ras

>  <Form> (3,345)
free base

>  <CAS> (3,345)
454453-49-7

>  <URL> (3,345)
http://www.selleck.cn/products/kobe2602.html

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Casein Kinase

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329907-28-0

>  <URL> (3,346)
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Raf

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free base

>  <CAS> (3,348)
950736-05-7

>  <URL> (3,348)
http://www.selleck.cn/products/b-rafin-1.html

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free base

>  <CAS> (3,349)
1952236-05-3

>  <URL> (3,349)
http://www.selleck.cn/products/mtx-211.html

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413599-62-9

>  <URL> (3,350)
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1454585-06-8

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S6545

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BI-4464

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N/A

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FAK,Target Protein Ligand

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free base

>  <CAS> (3,352)
1227948-02-8

>  <URL> (3,352)
http://www.selleck.cn/products/bi-4464.html

$$$$

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S6550

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URB602

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N/A

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Lipase

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free base

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565460-15-3

>  <URL> (3,353)
http://www.selleck.cn/products/urb602.html

$$$$

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ML365

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N/A

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Potassium Channel

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free base

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947914-18-3

>  <URL> (3,354)
http://www.selleck.cn/products/ml365.html

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566203-88-1

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1532593-30-8

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155798-08-6

>  <URL> (3,357)
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315703-52-7

>  <URL> (3,358)
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>  <Name> (3,359)
Src Inhibitor 1

>  <Synonyms> (3,359)
N/A

>  <Target> (3,359)
Src

>  <Form> (3,359)
free base

>  <CAS> (3,359)
179248-59-0

>  <URL> (3,359)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/04092413262D

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 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (3,360)
6527

>  <Formula> (3,360)
C15H19N5

>  <MolWeight> (3,360)
269.34486

>  <Cat> (3,360)
S6569

>  <Name> (3,360)
VUF10460

>  <Synonyms> (3,360)
N/A

>  <Target> (3,360)
Histamine Receptor

>  <Form> (3,360)
free base

>  <CAS> (3,360)
1028327-66-3

>  <URL> (3,360)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
 14 17  1  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,361)
6528

>  <Formula> (3,361)
C19H20N4O3

>  <MolWeight> (3,361)
352.3871

>  <Cat> (3,361)
S6571

>  <Name> (3,361)
BQR695

>  <Synonyms> (3,361)
NVP-BQR695

>  <Target> (3,361)
PI4K

>  <Form> (3,361)
free base

>  <CAS> (3,361)
1513879-21-4

>  <URL> (3,361)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,362)
6529

>  <Formula> (3,362)
C20H22O6

>  <MolWeight> (3,362)
358.38508

>  <Cat> (3,362)
S6573

>  <Name> (3,362)
MD2-IN-1

>  <Synonyms> (3,362)
N/A

>  <Target> (3,362)
TLR

>  <Form> (3,362)
free base

>  <CAS> (3,362)
111797-22-9

>  <URL> (3,362)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,363)
6530

>  <Formula> (3,363)
C22H18ClN5O2

>  <MolWeight> (3,363)
419.86362

>  <Cat> (3,363)
S6574

>  <Name> (3,363)
KDU691

>  <Synonyms> (3,363)
N/A

>  <Target> (3,363)
PI4K

>  <Form> (3,363)
free base

>  <CAS> (3,363)
1513879-19-0

>  <URL> (3,363)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,364)
6531

>  <Formula> (3,364)
C11H7IN2O4

>  <MolWeight> (3,364)
358.08875

>  <Cat> (3,364)
S6575

>  <Name> (3,364)
C-176

>  <Synonyms> (3,364)
N/A

>  <Target> (3,364)
STING

>  <Form> (3,364)
free base

>  <CAS> (3,364)
314054-00-7

>  <URL> (3,364)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4395    3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    2.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    5.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970    4.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    3.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    4.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6010    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3574    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,365)
6532

>  <Formula> (3,365)
C13H12FN5

>  <MolWeight> (3,365)
257.2662832

>  <Cat> (3,365)
S6576

>  <Name> (3,365)
BW-A78U

>  <Synonyms> (3,365)
N/A

>  <Target> (3,365)
PDE

>  <Form> (3,365)
free base

>  <CAS> (3,365)
101155-02-6

>  <URL> (3,365)
http://www.selleck.cn/products/bw-a78u.html

$$$$

csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,366)
6533

>  <Formula> (3,366)
C20H25F3N6O3

>  <MolWeight> (3,366)
454.4461096

>  <Cat> (3,366)
S6577

>  <Name> (3,366)
PKC-theta inhibitor

>  <Synonyms> (3,366)
N/A

>  <Target> (3,366)
PKC

>  <Form> (3,366)
free base

>  <CAS> (3,366)
736048-65-0

>  <URL> (3,366)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7726    1.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833    3.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,367)
6534

>  <Formula> (3,367)
C16H16F3N5

>  <MolWeight> (3,367)
335.3269496

>  <Cat> (3,367)
S6578

>  <Name> (3,367)
Longdaysin

>  <Synonyms> (3,367)
N/A

>  <Target> (3,367)
Casein Kinase

>  <Form> (3,367)
free base

>  <CAS> (3,367)
1353867-91-0

>  <URL> (3,367)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/04092413262D

 53 52  0  0  0  0  0  0  0  0999 V2000
    8.1734    1.9877    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.4099    2.7317    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   10.5856    2.2357    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   12.9977    2.4837    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.9846    0.2188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.5835    4.5208    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3596    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9169    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1974    3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2870    3.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7201    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4059    1.1012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   18.9565    3.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 47  2  0  0  0  0
 25 52  2  0  0  0  0
 26 53  2  0  0  0  0
 42 32  1  6  0  0  0
 32 46  1  0  0  0  0
 32 48  1  0  0  0  0
 43 33  1  6  0  0  0
 33 47  1  0  0  0  0
 33 49  1  0  0  0  0
 34 46  1  0  0  0  0
 34 52  1  0  0  0  0
 35 47  1  0  0  0  0
 35 53  1  0  0  0  0
 36 38  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
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 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  6  0  0  0
 41 45  1  6  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,368)
6539

>  <Formula> (3,368)
C18H22N4Na4O23P4

>  <MolWeight> (3,368)
878.234404

>  <Cat> (3,368)
S6592

>  <Name> (3,368)
Diquafosol Tetrasodium

>  <Synonyms> (3,368)
INS-365

>  <Target> (3,368)
P2 Receptor

>  <Form> (3,368)
Tetrasodium

>  <CAS> (3,368)
211427-08-6

>  <URL> (3,368)
http://www.selleck.cn/products/diquafosol-tetrasodium.html

$$$$

csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
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 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,369)
6540

>  <Formula> (3,369)
C15H14O3

>  <MolWeight> (3,369)
242.26986

>  <Cat> (3,369)
S6601

>  <Name> (3,369)
(¡À)-Equol

>  <Synonyms> (3,369)
N/A

>  <Target> (3,369)
Estrogen/progestogen Receptor

>  <Form> (3,369)
free base

>  <CAS> (3,369)
94105-90-5

>  <URL> (3,369)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
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 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (3,370)
6541

>  <Formula> (3,370)
C15H12ClNO

>  <MolWeight> (3,370)
257.71488

>  <Cat> (3,370)
S6605

>  <Name> (3,370)
AR7

>  <Synonyms> (3,370)
N/A

>  <Target> (3,370)
Retinoid Receptor

>  <Form> (3,370)
free base

>  <CAS> (3,370)
80306-38-3

>  <URL> (3,370)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   12.1256    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
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 24 26  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,371)
6542

>  <Formula> (3,371)
C23H24ClN3O2

>  <MolWeight> (3,371)
409.90856

>  <Cat> (3,371)
S6608

>  <Name> (3,371)
AL082D06

>  <Synonyms> (3,371)
N/A

>  <Target> (3,371)
Glucocorticoid Receptor

>  <Form> (3,371)
free base

>  <CAS> (3,371)
256925-03-8

>  <URL> (3,371)
http://www.selleck.cn/products/al082D06.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0  0  0  0
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  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,372)
6543

>  <Formula> (3,372)
C24H23N3O5

>  <MolWeight> (3,372)
433.45652

>  <Cat> (3,372)
S6609

>  <Name> (3,372)
JZL195

>  <Synonyms> (3,372)
N/A

>  <Target> (3,372)
FAAH,Lipase

>  <Form> (3,372)
free base

>  <CAS> (3,372)
1210004-12-8

>  <URL> (3,372)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 30  2  0  0  0  0
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 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,373)
6544

>  <Formula> (3,373)
C25H35NO5S

>  <MolWeight> (3,373)
461.6141

>  <Cat> (3,373)
S6610

>  <Name> (3,373)
GSK2981278

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
ROR

>  <Form> (3,373)
free base

>  <CAS> (3,373)
1474110-21-8

>  <URL> (3,373)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,374)
6545

>  <Formula> (3,374)
C14H16ClN3O4S2

>  <MolWeight> (3,374)
389.87754

>  <Cat> (3,374)
S6611

>  <Name> (3,374)
Cyclothiazide

>  <Synonyms> (3,374)
N/A

>  <Target> (3,374)
GABA Receptor

>  <Form> (3,374)
free base

>  <CAS> (3,374)
2259-96-3

>  <URL> (3,374)
http://www.selleck.cn/products/cyclothiazide.html

$$$$

csChFnd80/04092413262D

 10  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,375)
6546

>  <Formula> (3,375)
C5H11Cl2N3

>  <MolWeight> (3,375)
184.06694

>  <Cat> (3,375)
S6612

>  <Name> (3,375)
Betazole Dihydrochloride

>  <Synonyms> (3,375)
Ametazole Dihydrochloride, 2-(3-Pyrazolyl)ethanamine Dihydrochloride

>  <Target> (3,375)
Histamine Receptor

>  <Form> (3,375)
Dihydrochloride

>  <CAS> (3,375)
138-92-1

>  <URL> (3,375)
http://www.selleck.cn/products/betazole-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 20  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,376)
6548

>  <Formula> (3,376)
C17H26N4O3S2

>  <MolWeight> (3,376)
398.54334

>  <Cat> (3,376)
S6614

>  <Name> (3,376)
Fursultiamine

>  <Synonyms> (3,376)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (3,376)
Vitamin

>  <Form> (3,376)
free base

>  <CAS> (3,376)
804-30-8

>  <URL> (3,376)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
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 12 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,377)
6549

>  <Formula> (3,377)
C18H23ClN4O

>  <MolWeight> (3,377)
346.85442

>  <Cat> (3,377)
S8438

>  <Name> (3,377)
T-3775440 HCl

>  <Synonyms> (3,377)
N/A

>  <Target> (3,377)
Histone Demethylase,LSD1

>  <Form> (3,377)
HCl

>  <CAS> (3,377)
1422535-52-1

>  <URL> (3,377)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/04092413262D

 33 38  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 10  1  0  0  0  0
 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,378)
6550

>  <Formula> (3,378)
C21H17N9O2S

>  <MolWeight> (3,378)
459.48378

>  <Cat> (3,378)
S8676

>  <Name> (3,378)
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677331-12-3

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2166387-64-8

>  <URL> (3,380)
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1815580-06-3

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>  <Mol_ID> (3,382)
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>  <Formula> (3,382)
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>  <MolWeight> (3,382)
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>  <Cat> (3,382)
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>  <Name> (3,382)
H3B-5942

>  <Synonyms> (3,382)
N/A

>  <Target> (3,382)
Estrogen/progestogen Receptor

>  <Form> (3,382)
free base

>  <CAS> (3,382)
2052128-15-9

>  <URL> (3,382)
http://www.selleck.cn/products/h3b-5942.html

$$$$

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>  <Mol_ID> (3,383)
6555

>  <Formula> (3,383)
C34H38N2O4

>  <MolWeight> (3,383)
538.67652

>  <Cat> (3,383)
S8818

>  <Name> (3,383)
V-9302

>  <Synonyms> (3,383)
N/A

>  <Target> (3,383)
Amino acid transporter

>  <Form> (3,383)
free base

>  <CAS> (3,383)
1855871-76-9

>  <URL> (3,383)
http://www.selleck.cn/products/v-9302.html

$$$$

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>  <Mol_ID> (3,384)
6556

>  <Formula> (3,384)
C25H28N4O2S

>  <MolWeight> (3,384)
448.58042

>  <Cat> (3,384)
S8826

>  <Name> (3,384)
BAY-293

>  <Synonyms> (3,384)
N/A

>  <Target> (3,384)
Ras

>  <Form> (3,384)
free base

>  <CAS> (3,384)
2244904-70-7

>  <URL> (3,384)
http://www.selleck.cn/products/bay-293.html

$$$$

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>  <Mol_ID> (3,385)
6557

>  <Formula> (3,385)
C20H17ClFN3O3

>  <MolWeight> (3,385)
401.8186832

>  <Cat> (3,385)
S8842

>  <Name> (3,385)
BAY-218

>  <Synonyms> (3,385)
N/A

>  <Target> (3,385)
AhR

>  <Form> (3,385)
free base

>  <CAS> (3,385)
2162982-11-6

>  <URL> (3,385)
http://www.selleck.cn/products/bay-218.html

$$$$

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M  END
>  <Mol_ID> (3,386)
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>  <Formula> (3,386)
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>  <MolWeight> (3,386)
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>  <Cat> (3,386)
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>  <Name> (3,386)
JNJ-38877618(OMO-1)

>  <Synonyms> (3,386)
N/A

>  <Target> (3,386)
c-Met

>  <Form> (3,386)
free base

>  <CAS> (3,386)
943540-74-7

>  <URL> (3,386)
http://www.selleck.cn/products/jnj-38877618.html

$$$$

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M  END
>  <Mol_ID> (3,387)
6559

>  <Formula> (3,387)
C36H33ClN2O7

>  <MolWeight> (3,387)
641.10942

>  <Cat> (3,387)
S8859

>  <Name> (3,387)
BMS-1166

>  <Synonyms> (3,387)
N/A

>  <Target> (3,387)
PD-1/PD-L1

>  <Form> (3,387)
free base

>  <CAS> (3,387)
1818314-88-3

>  <URL> (3,387)
http://www.selleck.cn/products/bms-1166.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,388)
6560

>  <Formula> (3,388)
C21H31N5O2

>  <MolWeight> (3,388)
385.50314

>  <Cat> (3,388)
S8864

>  <Name> (3,388)
ZT-12-037-01

>  <Synonyms> (3,388)
N/A

>  <Target> (3,388)
Serine/threonin kinase

>  <Form> (3,388)
free base

>  <CAS> (3,388)
2328073-61-4

>  <URL> (3,388)
http://www.selleck.cn/products/zt-12-037-01.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,389)
6561

>  <Formula> (3,389)
C25H23N5O2S

>  <MolWeight> (3,389)
457.54742

>  <Cat> (3,389)
S8867

>  <Name> (3,389)
Bentamapimod (AS602801)

>  <Synonyms> (3,389)
N/A

>  <Target> (3,389)
JNK

>  <Form> (3,389)
free base

>  <CAS> (3,389)
848344-36-5

>  <URL> (3,389)
http://www.selleck.cn/products/bentamapimod.html

$$$$

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free base

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2361659-62-1

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http://www.selleck.cn/products/gsk8612.html

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CDK

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free base

>  <CAS> (3,391)
1628256-23-4

>  <URL> (3,391)
http://www.selleck.cn/products/g1t38.html

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S2933

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AM580

>  <Synonyms> (3,392)
N/A

>  <Target> (3,392)
Retinoid Receptor

>  <Form> (3,392)
Free Base

>  <CAS> (3,392)
102121-60-8

>  <URL> (3,392)
http://www.selleck.cn/products/am580.html

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ALK

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2137030-98-7

>  <URL> (3,393)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

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Trifluoperazine

>  <Synonyms> (3,394)
NSC-17474, RP-7623, SKF-5019

>  <Target> (3,394)
Dopamine Receptor

>  <Form> (3,394)
Free Base

>  <CAS> (3,394)
117-89-5

>  <URL> (3,394)
http://www.selleck.cn/products/trifluoperazine.html

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>  <Formula> (3,395)
C14H11ClN2O4

>  <MolWeight> (3,395)
306.70114

>  <Cat> (3,395)
S6490

>  <Name> (3,395)
Vadadustat

>  <Synonyms> (3,395)
AKB-6548, B-506, PG-1016548

>  <Target> (3,395)
HIF

>  <Form> (3,395)
Free Base

>  <CAS> (3,395)
1000025-07-9

>  <URL> (3,395)
http://www.selleck.cn/products/vadadustat.html

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csChFnd80/04092413262D

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6573

>  <Formula> (3,396)
C21H16F3N3O3

>  <MolWeight> (3,396)
415.3652496

>  <Cat> (3,396)
S6526

>  <Name> (3,396)
SKLB 610

>  <Synonyms> (3,396)
N/A

>  <Target> (3,396)
FGFR,PDGFR,VEGFR

>  <Form> (3,396)
Free Base

>  <CAS> (3,396)
1125780-41-7

>  <URL> (3,396)
http://www.selleck.cn/products/sklb610.html

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csChFnd80/04092413262D

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>  <Formula> (3,397)
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>  <MolWeight> (3,397)
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>  <Cat> (3,397)
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>  <Name> (3,397)
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>  <Synonyms> (3,397)
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>  <Target> (3,397)
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>  <Form> (3,397)
Free Base

>  <CAS> (3,397)
229476-53-3

>  <URL> (3,397)
http://www.selleck.cn/products/ebe-a22.html

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>  <Formula> (3,398)
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>  <Name> (3,398)
Bohemine

>  <Synonyms> (3,398)
N/A

>  <Target> (3,398)
CDK

>  <Form> (3,398)
Free Base

>  <CAS> (3,398)
189232-42-6

>  <URL> (3,398)
http://www.selleck.cn/products/bohemine.html

$$$$

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212779-48-1

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ML249

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Free Base

>  <CAS> (3,403)
945128-26-7

>  <URL> (3,403)
http://www.selleck.cn/products/cym5541.html

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>  <Formula> (3,404)
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>  <MolWeight> (3,404)
283.58026

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S6560

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PDM2

>  <Synonyms> (3,404)
N/A

>  <Target> (3,404)
AhR

>  <Form> (3,404)
Free Base

>  <CAS> (3,404)
688348-25-6

>  <URL> (3,404)
http://www.selleck.cn/products/pdm2.html

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csChFnd80/04092413262D

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>  <Mol_ID> (3,405)
6585

>  <Formula> (3,405)
C18H17ClF3N3O3

>  <MolWeight> (3,405)
415.7940896

>  <Cat> (3,405)
S6564

>  <Name> (3,405)
ML348

>  <Synonyms> (3,405)
GNF-Pf-1127

>  <Target> (3,405)
Phospholipase (e.g. PLA)

>  <Form> (3,405)
Free Base

>  <CAS> (3,405)
899713-86-1

>  <URL> (3,405)
http://www.selleck.cn/products/ml348.html

$$$$

csChFnd80/04092413262D

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6586

>  <Formula> (3,406)
C14H12N2O4

>  <MolWeight> (3,406)
272.25608

>  <Cat> (3,406)
S6568

>  <Name> (3,406)
ML346

>  <Synonyms> (3,406)
N/A

>  <Target> (3,406)
HSP (HSP90)

>  <Form> (3,406)
Free Base

>  <CAS> (3,406)
100872-83-1

>  <URL> (3,406)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/04092413262D

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6587

>  <Formula> (3,407)
C15H14Cl2N2O3S

>  <MolWeight> (3,407)
373.25426

>  <Cat> (3,407)
S6572

>  <Name> (3,407)
ML335

>  <Synonyms> (3,407)
N/A

>  <Target> (3,407)
Potassium Channel

>  <Form> (3,407)
Free Base

>  <CAS> (3,407)
825658-06-8

>  <URL> (3,407)
http://www.selleck.cn/products/ml335.html

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6588

>  <Formula> (3,408)
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331.23024

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S6579

>  <Name> (3,408)
RCGD423

>  <Synonyms> (3,408)
N/A

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Interleukins

>  <Form> (3,408)
Free Base

>  <CAS> (3,408)
108237-91-8

>  <URL> (3,408)
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   10.7064    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    6.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189    8.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    6.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    7.7117    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  2 39  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
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 14 18  2  0  0  0  0
 19 15  1  1  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  2  0  0  0  0
 26 27  2  0  0  0  0
 31 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,409)
6589

>  <Formula> (3,409)
C25H34CaN3O9PS

>  <MolWeight> (3,409)
623.668921

>  <Cat> (3,409)
S6581

>  <Name> (3,409)
Fosamprenavir calcium salt

>  <Synonyms> (3,409)
GW433908G

>  <Target> (3,409)
HIV Protease

>  <Form> (3,409)
Calcium salt

>  <CAS> (3,409)
226700-81-8

>  <URL> (3,409)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.2157    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    4.5706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    1.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
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  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,410)
6591

>  <Formula> (3,410)
C9H11Cl3N4

>  <MolWeight> (3,410)
281.56944

>  <Cat> (3,410)
S6583

>  <Name> (3,410)
Apraclonidine HCl

>  <Synonyms> (3,410)
Iopidine HCl,ALO 2145

>  <Target> (3,410)
Adrenergic Receptor

>  <Form> (3,410)
Hydrochloride

>  <CAS> (3,410)
73218-79-8

>  <URL> (3,410)
http://www.selleck.cn/products/apraclonidine-hcl.html

$$$$

csChFnd80/04092413262D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    1.2124   11.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 17 10  1  0  0  0  0
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 34 30  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,411)
6594

>  <Formula> (3,411)
C30H32ClN7O2

>  <MolWeight> (3,411)
558.07378

>  <Cat> (3,411)
S6595

>  <Name> (3,411)
THZ531

>  <Synonyms> (3,411)
N/A

>  <Target> (3,411)
CDK

>  <Form> (3,411)
Free Base

>  <CAS> (3,411)
1702809-17-3

>  <URL> (3,411)
http://www.selleck.cn/products/thz531.html

$$$$

csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,412)
6595

>  <Formula> (3,412)
C10H5N3O3

>  <MolWeight> (3,412)
215.165

>  <Cat> (3,412)
S6596

>  <Name> (3,412)
AG-126

>  <Synonyms> (3,412)
N/A

>  <Target> (3,412)
ERK

>  <Form> (3,412)
Free Base

>  <CAS> (3,412)
118409-62-4

>  <URL> (3,412)
http://www.selleck.cn/products/ag-126.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,418)
6602

>  <Formula> (3,418)
C22H21BrCl2N6O

>  <MolWeight> (3,418)
536.25174

>  <Cat> (3,418)
S6619

>  <Name> (3,418)
ABT 702 dihydrochloride

>  <Synonyms> (3,418)
N/A

>  <Target> (3,418)
Adenosine Kinase

>  <Form> (3,418)
Dihydrochloride

>  <CAS> (3,418)
1188890-28-9

>  <URL> (3,418)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/04092413262D

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6603

>  <Formula> (3,419)
C19H21ClFN3O4S

>  <MolWeight> (3,419)
441.9041432

>  <Cat> (3,419)
S6620

>  <Name> (3,419)
Danirixin (GSK1325756)

>  <Synonyms> (3,419)
N/A

>  <Target> (3,419)
CXCR,Interleukins

>  <Form> (3,419)
Free Base

>  <CAS> (3,419)
954126-98-8

>  <URL> (3,419)
http://www.selleck.cn/products/danirixin.html

$$$$

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>  <Mol_ID> (3,420)
6604

>  <Formula> (3,420)
C31H26N2O3

>  <MolWeight> (3,420)
474.54974

>  <Cat> (3,420)
S6622

>  <Name> (3,420)
BMS309403

>  <Synonyms> (3,420)
N/A

>  <Target> (3,420)
FABP

>  <Form> (3,420)
Free Base

>  <CAS> (3,420)
300657-03-8

>  <URL> (3,420)
http://www.selleck.cn/products/bms309403.html

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6605

>  <Formula> (3,421)
C17H16N8

>  <MolWeight> (3,421)
332.36254

>  <Cat> (3,421)
S6623

>  <Name> (3,421)
APY29

>  <Synonyms> (3,421)
N/A

>  <Target> (3,421)
IRE1

>  <Form> (3,421)
Free Base

>  <CAS> (3,421)
1216665-49-4

>  <URL> (3,421)
http://www.selleck.cn/products/apy29.html

$$$$

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M  END
>  <Mol_ID> (3,422)
6606

>  <Formula> (3,422)
C29H34Cl2N6O3S2

>  <MolWeight> (3,422)
649.65466

>  <Cat> (3,422)
S6624

>  <Name> (3,422)
Avatrombopag

>  <Synonyms> (3,422)
AKR-501,E5501,YM477

>  <Target> (3,422)
TpoR

>  <Form> (3,422)
Free Base

>  <CAS> (3,422)
570406-98-3

>  <URL> (3,422)
http://www.selleck.cn/products/avatrombopag.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,423)
6607

>  <Formula> (3,423)
C24H23N7O4

>  <MolWeight> (3,423)
473.48392

>  <Cat> (3,423)
S6625

>  <Name> (3,423)
Temsavir (BMS-626529)

>  <Synonyms> (3,423)
N/A

>  <Target> (3,423)
HIV Protease

>  <Form> (3,423)
Free Base

>  <CAS> (3,423)
701213-36-7

>  <URL> (3,423)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,424)
6608

>  <Formula> (3,424)
C23H15F2NO2

>  <MolWeight> (3,424)
375.3675064

>  <Cat> (3,424)
S6626

>  <Name> (3,424)
Brequinar (DUP785)

>  <Synonyms> (3,424)
NSC 368390

>  <Target> (3,424)
Dehydrogenase

>  <Form> (3,424)
Free Base

>  <CAS> (3,424)
96187-53-0

>  <URL> (3,424)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,425)
6609

>  <Formula> (3,425)
C21H29Cl2N3O3S

>  <MolWeight> (3,425)
474.44426

>  <Cat> (3,425)
S6627

>  <Name> (3,425)
E-4031 dihydrochloride

>  <Synonyms> (3,425)
N/A

>  <Target> (3,425)
Potassium Channel

>  <Form> (3,425)
Dihydrochloride

>  <CAS> (3,425)
113559-13-0

>  <URL> (3,425)
http://www.selleck.cn/products/e-4031-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (3,426)
C21H15F2N3O3S

>  <MolWeight> (3,426)
427.4239064

>  <Cat> (3,426)
S6629

>  <Name> (3,426)
GNE-617

>  <Synonyms> (3,426)
N/A

>  <Target> (3,426)
NAMPT

>  <Form> (3,426)
Free Base

>  <CAS> (3,426)
1362154-70-8

>  <URL> (3,426)
http://www.selleck.cn/products/gne-617.html

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>  <Mol_ID> (3,427)
6612

>  <Formula> (3,427)
C25H28ClN3O4

>  <MolWeight> (3,427)
469.96052

>  <Cat> (3,427)
S6631

>  <Name> (3,427)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (3,427)
N/A

>  <Target> (3,427)
Topoisomerase

>  <Form> (3,427)
Hydrochloride

>  <CAS> (3,427)
213819-48-8

>  <URL> (3,427)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
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6613

>  <Formula> (3,428)
C27H24N2O5

>  <MolWeight> (3,428)
456.48986

>  <Cat> (3,428)
S6633

>  <Name> (3,428)
AM 095

>  <Synonyms> (3,428)
N/A

>  <Target> (3,428)
LPA Receptor

>  <Form> (3,428)
Free Base

>  <CAS> (3,428)
1228690-36-5

>  <URL> (3,428)
http://www.selleck.cn/products/am-095.html

$$$$

csChFnd80/04092413262D

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6614

>  <Formula> (3,429)
C18H13ClF2N6O

>  <MolWeight> (3,429)
402.7852264

>  <Cat> (3,429)
S6636

>  <Name> (3,429)
Azaindole 1 (TC-S 7001)

>  <Synonyms> (3,429)
N/A

>  <Target> (3,429)
ROCK

>  <Form> (3,429)
Free Base

>  <CAS> (3,429)
867017-68-3

>  <URL> (3,429)
http://www.selleck.cn/products/azaindole-1.html

$$$$

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>  <Formula> (3,430)
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471.5146296

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S6637

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>  <Synonyms> (3,430)
N/A

>  <Target> (3,430)
TRP Channel

>  <Form> (3,430)
Free Base

>  <CAS> (3,430)
883031-03-6

>  <URL> (3,430)
http://www.selleck.cn/products/hc-067047.html

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csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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6616

>  <Formula> (3,431)
C20H12F5N3O4

>  <MolWeight> (3,431)
453.318996

>  <Cat> (3,431)
S6638

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>  <Synonyms> (3,431)
N/A

>  <Target> (3,431)
TRP Channel

>  <Form> (3,431)
Free Base

>  <CAS> (3,431)
1416799-28-4

>  <URL> (3,431)
http://www.selleck.cn/products/amg-333.html

$$$$

csChFnd80/04092413262D

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6617

>  <Formula> (3,432)
C16H8ClF3N4S

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380.7747296

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S6643

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R-7050

>  <Synonyms> (3,432)
N/A

>  <Target> (3,432)
TNF-alpha

>  <Form> (3,432)
Free Base

>  <CAS> (3,432)
303997-35-5

>  <URL> (3,432)
http://www.selleck.cn/products/r-7050.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,433)
6618

>  <Formula> (3,433)
C21H20FN3O4

>  <MolWeight> (3,433)
397.3996032

>  <Cat> (3,433)
S6644

>  <Name> (3,433)
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>  <Synonyms> (3,433)
N/A

>  <Target> (3,433)
NMDAR

>  <Form> (3,433)
Free Base

>  <CAS> (3,433)
496054-87-6

>  <URL> (3,433)
http://www.selleck.cn/products/radiprodil.html

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M  END
>  <Mol_ID> (3,434)
6619

>  <Formula> (3,434)
C18H22F2N4O5S2

>  <MolWeight> (3,434)
476.5178864

>  <Cat> (3,434)
S6645

>  <Name> (3,434)
AZD5069

>  <Synonyms> (3,434)
N/A

>  <Target> (3,434)
CXCR

>  <Form> (3,434)
Free Base

>  <CAS> (3,434)
878385-84-3

>  <URL> (3,434)
http://www.selleck.cn/products/azd-5069.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,435)
6620

>  <Formula> (3,435)
C20H21N7O3

>  <MolWeight> (3,435)
407.42584

>  <Cat> (3,435)
S6646

>  <Name> (3,435)
Ciforadenant?(CPI-444)

>  <Synonyms> (3,435)
V81444

>  <Target> (3,435)
Adenosine Receptor

>  <Form> (3,435)
Free Base

>  <CAS> (3,435)
1202402-40-1

>  <URL> (3,435)
http://www.selleck.cn/products/cpi-444.html

$$$$

csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,436)
6621

>  <Formula> (3,436)
C13H12ClN3O3S

>  <MolWeight> (3,436)
325.77068

>  <Cat> (3,436)
S6648

>  <Name> (3,436)
PF-06282999

>  <Synonyms> (3,436)
N/A

>  <Target> (3,436)
Peroxidases

>  <Form> (3,436)
Free Base

>  <CAS> (3,436)
1435467-37-0

>  <URL> (3,436)
http://www.selleck.cn/products/pf-06282999.html

$$$$

csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25 27  2  0  0  0  0
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M  END
>  <Mol_ID> (3,437)
6622

>  <Formula> (3,437)
C20H17FN2O3S

>  <MolWeight> (3,437)
384.4239832

>  <Cat> (3,437)
S6655

>  <Name> (3,437)
WM-8014

>  <Synonyms> (3,437)
N/A

>  <Target> (3,437)
Histone Acetyltransferase

>  <Form> (3,437)
Free Base

>  <CAS> (3,437)
2055397-18-5

>  <URL> (3,437)
http://www.selleck.cn/products/wm-8014.html

$$$$

csChFnd80/04092413262D

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  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,438)
6623

>  <Formula> (3,438)
C18H17BrN2O3

>  <MolWeight> (3,438)
389.24318

>  <Cat> (3,438)
S6710

>  <Name> (3,438)
SGC-GAK-1

>  <Synonyms> (3,438)
N/A

>  <Target> (3,438)
Serine/threonin kinase

>  <Form> (3,438)
Free Base

>  <CAS> (3,438)
2226517-76-4

>  <URL> (3,438)
http://www.selleck.cn/products/sgc-gak-1.html

$$$$

csChFnd80/04092413262D

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>  <CAS> (3,444)
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>  <URL> (3,444)
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>  <Synonyms> (3,445)
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>  <Target> (3,445)
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>  <Form> (3,445)
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>  <CAS> (3,445)
1456551-16-8

>  <URL> (3,445)
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PKC

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>  <CAS> (3,446)
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>  <URL> (3,446)
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1335106-03-0

>  <URL> (3,447)
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M  END
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6635

>  <Formula> (3,448)
C22H21N5O

>  <MolWeight> (3,448)
371.43504

>  <Cat> (3,448)
S6725

>  <Name> (3,448)
PCI 29732

>  <Synonyms> (3,448)
N/A

>  <Target> (3,448)
BTK

>  <Form> (3,448)
Free Base

>  <CAS> (3,448)
330786-25-9

>  <URL> (3,448)
http://www.selleck.cn/products/pci-29732.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,449)
6636

>  <Formula> (3,449)
C24H20ClN5O3

>  <MolWeight> (3,449)
461.9003

>  <Cat> (3,449)
S6726

>  <Name> (3,449)
MK1064

>  <Synonyms> (3,449)
N/A

>  <Target> (3,449)
OX Receptor

>  <Form> (3,449)
Free Base

>  <CAS> (3,449)
1207253-08-4

>  <URL> (3,449)
http://www.selleck.cn/products/mk1064.html

$$$$

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M  END
>  <Mol_ID> (3,450)
6637

>  <Formula> (3,450)
C21H23ClFNO2

>  <MolWeight> (3,450)
375.8642232

>  <Cat> (3,450)
S6727

>  <Name> (3,450)
AX-024 HCl

>  <Synonyms> (3,450)
N/A

>  <Target> (3,450)
CD markers,IFN,Interleukins,TNF-alpha

>  <Form> (3,450)
Hydrochloride

>  <CAS> (3,450)
1704801-24-0

>  <URL> (3,450)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,451)
6638

>  <Formula> (3,451)
C9H7BrFN5O2

>  <MolWeight> (3,451)
316.0865832

>  <Cat> (3,451)
S6728

>  <Name> (3,451)
IDO-IN-1

>  <Synonyms> (3,451)
N/A

>  <Target> (3,451)
IDO/TDO

>  <Form> (3,451)
Free Base

>  <CAS> (3,451)
914638-30-5

>  <URL> (3,451)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,452)
6640

>  <Formula> (3,452)
C22H25ClN6O

>  <MolWeight> (3,452)
424.9265

>  <Cat> (3,452)
S6730

>  <Name> (3,452)
CC-401 Hydrochloride

>  <Synonyms> (3,452)
N/A

>  <Target> (3,452)
JNK

>  <Form> (3,452)
Hydrochloride

>  <CAS> (3,452)
1438391-30-0

>  <URL> (3,452)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/04092413262D

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6641

>  <Formula> (3,453)
C18H15NO4

>  <MolWeight> (3,453)
309.316

>  <Cat> (3,453)
S6732

>  <Name> (3,453)
7ACC2

>  <Synonyms> (3,453)
N/A

>  <Target> (3,453)
MCT

>  <Form> (3,453)
Free Base

>  <CAS> (3,453)
1472624-85-3

>  <URL> (3,453)
http://www.selleck.cn/products/7acc2.html

$$$$

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6642

>  <Formula> (3,454)
C20H25NO6S

>  <MolWeight> (3,454)
407.4806

>  <Cat> (3,454)
S6733

>  <Name> (3,454)
Edonerpic maleate

>  <Synonyms> (3,454)
T-817 maleate

>  <Target> (3,454)
Beta Amyloid

>  <Form> (3,454)
Free Base

>  <CAS> (3,454)
519187-97-4

>  <URL> (3,454)
http://www.selleck.cn/products/edonerpic-maleate.html

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>  <Mol_ID> (3,455)
6643

>  <Formula> (3,455)
C19H22Cl2FN5

>  <MolWeight> (3,455)
410.3158832

>  <Cat> (3,455)
S6734

>  <Name> (3,455)
PF-670462

>  <Synonyms> (3,455)
N/A

>  <Target> (3,455)
Casein Kinase

>  <Form> (3,455)
Free Base

>  <CAS> (3,455)
950912-80-8

>  <URL> (3,455)
http://www.selleck.cn/products/pf-670462.html

$$$$

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N/A

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Cannabinoid Receptor

>  <Form> (3,456)
Free Base

>  <CAS> (3,456)
1392116-14-1

>  <URL> (3,456)
http://www.selleck.cn/products/id-5037.html

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M  END
>  <Mol_ID> (3,462)
6651

>  <Formula> (3,462)
C25H26N2O5

>  <MolWeight> (3,462)
434.48434

>  <Cat> (3,462)
S6745

>  <Name> (3,462)
JW55

>  <Synonyms> (3,462)
N/A

>  <Target> (3,462)
PARP,Wnt/beta-catenin

>  <Form> (3,462)
Free Base

>  <CAS> (3,462)
664993-53-7

>  <URL> (3,462)
http://www.selleck.cn/products/jw55.html

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>  <Mol_ID> (3,463)
6652

>  <Formula> (3,463)
C21H24FN5O5S

>  <MolWeight> (3,463)
477.5091632

>  <Cat> (3,463)
S6746

>  <Name> (3,463)
APD668

>  <Synonyms> (3,463)
JNJ28630368

>  <Target> (3,463)
GPR

>  <Form> (3,463)
Free Base

>  <CAS> (3,463)
832714-46-2

>  <URL> (3,463)
http://www.selleck.cn/products/apd668.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,464)
6653

>  <Formula> (3,464)
C22H23N5O2S

>  <MolWeight> (3,464)
421.51532

>  <Cat> (3,464)
S6747

>  <Name> (3,464)
SW-044248

>  <Synonyms> (3,464)
N/A

>  <Target> (3,464)
Topoisomerase

>  <Form> (3,464)
Free Base

>  <CAS> (3,464)
522650-83-5

>  <URL> (3,464)
http://www.selleck.cn/products/sw-044248.html

$$$$

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>  <Mol_ID> (3,465)
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>  <Formula> (3,465)
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DUB

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Free Base

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1991986-30-1

>  <URL> (3,465)
http://www.selleck.cn/products/ml364.html

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csChFnd80/04092413262D

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C19H26N2O3

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330.42134

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S6749

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ASP-9521

>  <Synonyms> (3,466)
N/A

>  <Target> (3,466)
Dehydrogenase

>  <Form> (3,466)
Free Base

>  <CAS> (3,466)
1126084-37-4

>  <URL> (3,466)
http://www.selleck.cn/products/asp-9521.html

$$$$

csChFnd80/04092413262D

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6657

>  <Formula> (3,467)
C24H20N2O3

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384.4272

>  <Cat> (3,467)
S6752

>  <Name> (3,467)
Y16

>  <Synonyms> (3,467)
N/A

>  <Target> (3,467)
Rho

>  <Form> (3,467)
Free Base

>  <CAS> (3,467)
429653-73-6

>  <URL> (3,467)
http://www.selleck.cn/products/y16.html

$$$$

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6658

>  <Formula> (3,468)
C30H35N3O3

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485.6172

>  <Cat> (3,468)
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>  <Name> (3,468)
CP 640186

>  <Synonyms> (3,468)
N/A

>  <Target> (3,468)
Acetyl-CoA carboxylase

>  <Form> (3,468)
Free Base

>  <CAS> (3,468)
591778-68-6

>  <URL> (3,468)
http://www.selleck.cn/products/cp-640186.html

$$$$

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E-52862

>  <Target> (3,469)
Sigma Receptor

>  <Form> (3,469)
Free Base

>  <CAS> (3,469)
878141-96-9

>  <URL> (3,469)
http://www.selleck.cn/products/s1ra.html

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M  END
>  <Mol_ID> (3,470)
6660

>  <Formula> (3,470)
C30H32ClFN2O

>  <MolWeight> (3,470)
491.0392832

>  <Cat> (3,470)
S6756

>  <Name> (3,470)
Siramesine HCl

>  <Synonyms> (3,470)
Lu 28-179 HCl

>  <Target> (3,470)
Sigma Receptor

>  <Form> (3,470)
Hydrochloride

>  <CAS> (3,470)
224177-60-0

>  <URL> (3,470)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11  5  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,471)
6661

>  <Formula> (3,471)
C27H36N2O5

>  <MolWeight> (3,471)
468.58514

>  <Cat> (3,471)
S6758

>  <Name> (3,471)
I-CBP112

>  <Synonyms> (3,471)
N/A

>  <Target> (3,471)
Epigenetic Reader Domain

>  <Form> (3,471)
Free Base

>  <CAS> (3,471)
1640282-31-0

>  <URL> (3,471)
http://www.selleck.cn/products/i-cbp112.html

$$$$

csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,472)
6662

>  <Formula> (3,472)
C25H26N8O

>  <MolWeight> (3,472)
454.52694

>  <Cat> (3,472)
S7716

>  <Name> (3,472)
Pimitespib (TAS-116)

>  <Synonyms> (3,472)
N/A

>  <Target> (3,472)
HSP (HSP90)

>  <Form> (3,472)
Free Base

>  <CAS> (3,472)
1260533-36-5

>  <URL> (3,472)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/04092413262D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,473)
6663

>  <Formula> (3,473)
C10H23BN2O6S

>  <MolWeight> (3,473)
310.17542

>  <Cat> (3,473)
S8455

>  <Name> (3,473)
Talabostat (PT-100)

>  <Synonyms> (3,473)
Val-boroPro

>  <Target> (3,473)
DPP

>  <Form> (3,473)
Free Base

>  <CAS> (3,473)
150080-09-4

>  <URL> (3,473)
http://www.selleck.cn/products/talabostat.html

$$$$

csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,474)
6664

>  <Formula> (3,474)
C21H23N3O5

>  <MolWeight> (3,474)
397.42442

>  <Cat> (3,474)
S8506

>  <Name> (3,474)
Navarixin (SCH-527123)

>  <Synonyms> (3,474)
MK-7123, PS-291822

>  <Target> (3,474)
CXCR

>  <Form> (3,474)
Free Base

>  <CAS> (3,474)
473727-83-2

>  <URL> (3,474)
http://www.selleck.cn/products/sch-527123.html

$$$$

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M  END
>  <Mol_ID> (3,475)
6665

>  <Formula> (3,475)
C25H23F3N2O5S

>  <MolWeight> (3,475)
520.5207296

>  <Cat> (3,475)
S8774

>  <Name> (3,475)
DT-061 (SMAP)

>  <Synonyms> (3,475)
N/A

>  <Target> (3,475)
PP2A

>  <Form> (3,475)
Free Base

>  <CAS> (3,475)
1809427-19-7

>  <URL> (3,475)
http://www.selleck.cn/products/dt-061-smap.html

$$$$

csChFnd80/04092413262D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,476)
6666

>  <Formula> (3,476)
C29H31N7O3

>  <MolWeight> (3,476)
525.60154

>  <Cat> (3,476)
S8781

>  <Name> (3,476)
Selpercatinib (LOXO-292)

>  <Synonyms> (3,476)
ARRY-192

>  <Target> (3,476)
c-RET

>  <Form> (3,476)
Free Base

>  <CAS> (3,476)
2152628-33-4

>  <URL> (3,476)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,477)
6667

>  <Formula> (3,477)
C23H20N6O

>  <MolWeight> (3,477)
396.4445

>  <Cat> (3,477)
S8814

>  <Name> (3,477)
zipalertinib

>  <Synonyms> (3,477)
CLN-081, TPC-064,TAS6417

>  <Target> (3,477)
EGFR

>  <Form> (3,477)
Free Base

>  <CAS> (3,477)
1661854-97-2

>  <URL> (3,477)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,478)
6668

>  <Formula> (3,478)
C19H13F5N6

>  <MolWeight> (3,478)
420.338736

>  <Cat> (3,478)
S8820

>  <Name> (3,478)
Unesbulin (PTC596)

>  <Synonyms> (3,478)
N/A

>  <Target> (3,478)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (3,478)
Free Base

>  <CAS> (3,478)
1610964-64-1

>  <URL> (3,478)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/04092413262D

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    3.7827    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (3,479)
6669

>  <Formula> (3,479)
C22H33ClN2O2

>  <MolWeight> (3,479)
392.96262

>  <Cat> (3,479)
S8828

>  <Name> (3,479)
Gboxin

>  <Synonyms> (3,479)
N/A

>  <Target> (3,479)
ATPase,OXPHOS

>  <Form> (3,479)
Free Base

>  <CAS> (3,479)
2101315-36-8

>  <URL> (3,479)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,480)
6670

>  <Formula> (3,480)
C36H32N6O3

>  <MolWeight> (3,480)
596.67768

>  <Cat> (3,480)
S8839

>  <Name> (3,480)
Borussertib

>  <Synonyms> (3,480)
N/A

>  <Target> (3,480)
Akt

>  <Form> (3,480)
Free Base

>  <CAS> (3,480)
1800070-77-2

>  <URL> (3,480)
http://www.selleck.cn/products/borussertib.html

$$$$

csChFnd80/04092413262D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,481)
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>  <Formula> (3,481)
C18H20N8O2

>  <MolWeight> (3,481)
380.4038

>  <Cat> (3,481)
S8843

>  <Name> (3,481)
AZD7648

>  <Synonyms> (3,481)
N/A

>  <Target> (3,481)
DNA-PK

>  <Form> (3,481)
Free Base

>  <CAS> (3,481)
2230820-11-6

>  <URL> (3,481)
http://www.selleck.cn/products/azd7648.html

$$$$

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>  <Mol_ID> (3,482)
6672

>  <Formula> (3,482)
C21H18ClF5N4O4

>  <MolWeight> (3,482)
520.837036

>  <Cat> (3,482)
S8847

>  <Name> (3,482)
Orludodstat (BAY 2402234)

>  <Synonyms> (3,482)
N/A

>  <Target> (3,482)
Dehydrogenase

>  <Form> (3,482)
Free Base

>  <CAS> (3,482)
2225819-06-5

>  <URL> (3,482)
http://www.selleck.cn/products/bay-2402234.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,483)
6673

>  <Formula> (3,483)
C22H22N6O3

>  <MolWeight> (3,483)
418.44848

>  <Cat> (3,483)
S8848

>  <Name> (3,483)
Futibatinib (TAS-120)

>  <Synonyms> (3,483)
N/A

>  <Target> (3,483)
FGFR

>  <Form> (3,483)
Free Base

>  <CAS> (3,483)
1448169-71-8

>  <URL> (3,483)
http://www.selleck.cn/products/tas-120.html

$$$$

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>  <Mol_ID> (3,484)
6674

>  <Formula> (3,484)
C23H16ClFN6OS

>  <MolWeight> (3,484)
478.9291432

>  <Cat> (3,484)
S8853

>  <Name> (3,484)
Belvarafenib (HM95573)

>  <Synonyms> (3,484)
GDC5573, RG6185

>  <Target> (3,484)
Raf

>  <Form> (3,484)
Free Base

>  <CAS> (3,484)
1446113-23-0

>  <URL> (3,484)
http://www.selleck.cn/products/belvarafenib.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,485)
6675

>  <Formula> (3,485)
C15H19N3O2

>  <MolWeight> (3,485)
273.33026

>  <Cat> (3,485)
S8861

>  <Name> (3,485)
Mavacamten (MYK-461)

>  <Synonyms> (3,485)
SAR439152

>  <Target> (3,485)
MLCK

>  <Form> (3,485)
Free Base

>  <CAS> (3,485)
1642288-47-8

>  <URL> (3,485)
http://www.selleck.cn/products/myk-461.html

$$$$

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1315355-93-1

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>  <Formula> (3,489)
C35H35ClN6O5

>  <MolWeight> (3,489)
655.1426

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S8877

>  <Name> (3,489)
Imidazole ketone erastin (PUN30119)

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IKE

>  <Target> (3,489)
Ferroptosis

>  <Form> (3,489)
Free Base

>  <CAS> (3,489)
1801530-11-9

>  <URL> (3,489)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

$$$$

csChFnd80/04092413262D

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6681

>  <Formula> (3,490)
C20H14ClF2NO5S

>  <MolWeight> (3,490)
453.8436664

>  <Cat> (3,490)
S8878

>  <Name> (3,490)
NDI-091143

>  <Synonyms> (3,490)
N/A

>  <Target> (3,490)
ATP-citrate lyase

>  <Form> (3,490)
Free Base

>  <CAS> (3,490)
2375840-87-0

>  <URL> (3,490)
http://www.selleck.cn/products/ndi-091143.html

$$$$

csChFnd80/04092413262D

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6682

>  <Formula> (3,491)
C30H33FN8O2S

>  <MolWeight> (3,491)
588.6988232

>  <Cat> (3,491)
S8895

>  <Name> (3,491)
Ziritaxestat (GLPG1690)

>  <Synonyms> (3,491)
N/A

>  <Target> (3,491)
PDE

>  <Form> (3,491)
Free Base

>  <CAS> (3,491)
1628260-79-6

>  <URL> (3,491)
http://www.selleck.cn/products/ziritaxestat.html

$$$$

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>  <Formula> (3,492)
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>  <MolWeight> (3,492)
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>  <Cat> (3,492)
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>  <Name> (3,492)
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>  <Synonyms> (3,492)
N/A

>  <Target> (3,492)
FLT3

>  <Form> (3,492)
Free Base

>  <CAS> (3,492)
1472797-69-5

>  <URL> (3,492)
http://www.selleck.cn/products/ff-10101.html

$$$$

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>  <Mol_ID> (3,493)
6684

>  <Formula> (3,493)
C29H34FN5O5

>  <MolWeight> (3,493)
551.6091632

>  <Cat> (3,493)
S8901

>  <Name> (3,493)
Taletrectinib (DS-6051b)

>  <Synonyms> (3,493)
AB-106

>  <Target> (3,493)
ROS1,Trk receptor

>  <Form> (3,493)
Free Base

>  <CAS> (3,493)
1505515-69-4

>  <URL> (3,493)
http://www.selleck.cn/products/ds-6051b.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,494)
6685

>  <Formula> (3,494)
C14H13N3

>  <MolWeight> (3,494)
223.27312

>  <Cat> (3,494)
S9519

>  <Name> (3,494)
Fadrozole (CGS16949A)

>  <Synonyms> (3,494)
CGS16949A

>  <Target> (3,494)
Aromatase

>  <Form> (3,494)
Free Base

>  <CAS> (3,494)
102676-47-1

>  <URL> (3,494)
http://www.selleck.cn/products/fadrozole.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,495)
6686

>  <Formula> (3,495)
C32H37NO8

>  <MolWeight> (3,495)
563.63808

>  <Cat> (3,495)
S9520

>  <Name> (3,495)
Lasofoxifene Tartrate

>  <Synonyms> (3,495)
N/A

>  <Target> (3,495)
Estrogen/progestogen Receptor

>  <Form> (3,495)
Free Base

>  <CAS> (3,495)
190791-29-8

>  <URL> (3,495)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/04092413262D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,496)
6687

>  <Formula> (3,496)
C22H23F3N4

>  <MolWeight> (3,496)
400.4400296

>  <Cat> (3,496)
S6618

>  <Name> (3,496)
JNJ-42153605

>  <Synonyms> (3,496)
N/A

>  <Target> (3,496)
GluR

>  <Form> (3,496)
Free Base

>  <CAS> (3,496)
1254977-87-1

>  <URL> (3,496)
http://www.selleck.cn/products/jnj-42153605.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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   13.1577    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3952    5.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913    6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9706    5.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4431    2.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1098    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7951    5.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5459    5.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3420    6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211    5.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1043    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836    3.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796    4.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,497)
6689

>  <Formula> (3,497)
C22H27N5O2

>  <MolWeight> (3,497)
393.48208

>  <Cat> (3,497)
S6642

>  <Name> (3,497)
Branaplam (LMI070)

>  <Synonyms> (3,497)
N/A

>  <Target> (3,497)
SMN

>  <Form> (3,497)
Free Base

>  <CAS> (3,497)
1562338-42-4

>  <URL> (3,497)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.7164    8.5071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    8.5071    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4572    3.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6572    5.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801    6.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4801    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8116    4.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2572    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 30  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,498)
6690

>  <Formula> (3,498)
C27H37Cl2N3O3

>  <MolWeight> (3,498)
522.50698

>  <Cat> (3,498)
S6719

>  <Name> (3,498)
E6446 dihydrochloride

>  <Synonyms> (3,498)
N/A

>  <Target> (3,498)
TLR

>  <Form> (3,498)
Dihydrochloride

>  <CAS> (3,498)
1345675-25-3

>  <URL> (3,498)
https://www.selleckchem.com/products/e6446-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0674    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    8.8870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1535   10.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1152    8.7406    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  9 24  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,499)
6691

>  <Formula> (3,499)
C22H17N3O2

>  <MolWeight> (3,499)
355.38928

>  <Cat> (3,499)
S6606

>  <Name> (3,499)
CDD3505

>  <Synonyms> (3,499)
N/A

>  <Target> (3,499)
P450 (e.g. CYP17)

>  <Form> (3,499)
Free Base

>  <CAS> (3,499)
173865-33-3

>  <URL> (3,499)
http://www.selleck.cn/products/cdd3505.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,500)
6695

>  <Formula> (3,500)
C21H25N3O4

>  <MolWeight> (3,500)
383.4409

>  <Cat> (3,500)
S2184

>  <Name> (3,500)
WDR5-0103

>  <Synonyms> (3,500)
WD-Repeat Protein 5-0103

>  <Target> (3,500)
Histone Methyltransferase,WDR5

>  <Form> (3,500)
Free Base

>  <CAS> (3,500)
890190-22-4

>  <URL> (3,500)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/04092413262D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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334951-90-5

>  <URL> (3,502)
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Casein Kinase

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1188296-52-7

>  <URL> (3,503)
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23111-00-4

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N/A

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TRP Channel

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Free Base

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1333210-07-3

>  <URL> (3,507)
http://www.selleck.cn/products/sar7334.html

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Nrf2

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Free Base

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218600-44-3

>  <URL> (3,508)
http://www.selleck.cn/products/bardoxolone.html

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1369489-71-3

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M  END
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6707

>  <Formula> (3,510)
C19H14F2N4O2

>  <MolWeight> (3,510)
368.3368664

>  <Cat> (3,510)
S6650

>  <Name> (3,510)
EN6

>  <Synonyms> (3,510)
N/A

>  <Target> (3,510)
Autophagy

>  <Form> (3,510)
Free Base

>  <CAS> (3,510)
1808714-73-9

>  <URL> (3,510)
http://www.selleck.cn/products/en6.html

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>  <Mol_ID> (3,511)
6708

>  <Formula> (3,511)
C19H16BrNO2

>  <MolWeight> (3,511)
370.23984

>  <Cat> (3,511)
S6651

>  <Name> (3,511)
G15 (GRB-G15)

>  <Synonyms> (3,511)
N/A

>  <Target> (3,511)
Estrogen/progestogen Receptor,GPR,GPR

>  <Form> (3,511)
Free Base

>  <CAS> (3,511)
1161002-05-6

>  <URL> (3,511)
http://www.selleck.cn/products/g15.html

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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,512)
6709

>  <Formula> (3,512)
C17H17N3O

>  <MolWeight> (3,512)
279.33638

>  <Cat> (3,512)
S6652

>  <Name> (3,512)
H-151

>  <Synonyms> (3,512)
N/A

>  <Target> (3,512)
STING

>  <Form> (3,512)
Free Base

>  <CAS> (3,512)
941987-60-6

>  <URL> (3,512)
http://www.selleck.cn/products/h-151.html

$$$$

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6710

>  <Formula> (3,513)
C20H31N3O

>  <MolWeight> (3,513)
329.47964

>  <Cat> (3,513)
S6654

>  <Name> (3,513)
SRI-011381

>  <Synonyms> (3,513)
N/A

>  <Target> (3,513)
TGF-beta/Smad

>  <Form> (3,513)
Free Base

>  <CAS> (3,513)
1629138-41-5

>  <URL> (3,513)
http://www.selleck.cn/products/sri-011381.html

$$$$

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>  <Formula> (3,514)
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>  <MolWeight> (3,514)
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>  <Cat> (3,514)
S6656

>  <Name> (3,514)
VAS2870

>  <Synonyms> (3,514)
N/A

>  <Target> (3,514)
NADPH-oxidase

>  <Form> (3,514)
Free Base

>  <CAS> (3,514)
722456-31-7

>  <URL> (3,514)
http://www.selleck.cn/products/vas2870.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,515)
6712

>  <Formula> (3,515)
C14H16BNO

>  <MolWeight> (3,515)
225.09394

>  <Cat> (3,515)
S6657

>  <Name> (3,515)
2-Aminoethyl Diphenylborinate (2-APB)

>  <Synonyms> (3,515)
N/A

>  <Target> (3,515)
Calcium Channel,TRP Channel

>  <Form> (3,515)
Free Base

>  <CAS> (3,515)
524-95-8

>  <URL> (3,515)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,516)
6713

>  <Formula> (3,516)
C25H20N4O2

>  <MolWeight> (3,516)
408.4519

>  <Cat> (3,516)
S6658

>  <Name> (3,516)
ETC-206 (AUM 001)

>  <Synonyms> (3,516)
ETC-1907206

>  <Target> (3,516)
MNK

>  <Form> (3,516)
Free Base

>  <CAS> (3,516)
1464151-33-4

>  <URL> (3,516)
http://www.selleck.cn/products/etc-206.html

$$$$

csChFnd80/04092413262D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,517)
6714

>  <Formula> (3,517)
C28H28F2N6O3

>  <MolWeight> (3,517)
534.5571264

>  <Cat> (3,517)
S6659

>  <Name> (3,517)
Rimegepant (BMS-927711)

>  <Synonyms> (3,517)
BHV-3000

>  <Target> (3,517)
CGRP Receptor

>  <Form> (3,517)
Free Base

>  <CAS> (3,517)
1289023-67-1

>  <URL> (3,517)
http://www.selleck.cn/products/bms-927711.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,518)
6715

>  <Formula> (3,518)
C26H21Cl3N8

>  <MolWeight> (3,518)
551.85754

>  <Cat> (3,518)
S6660

>  <Name> (3,518)
B-Raf inhibitor 1 (Compound 13) dihydrochloride

>  <Synonyms> (3,518)
N/A

>  <Target> (3,518)
Raf

>  <Form> (3,518)
dihydrochloride

>  <CAS> (3,518)
1191385-19-9

>  <URL> (3,518)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
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6716

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C26H30F3N7O2

>  <MolWeight> (3,519)
529.5573096

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S6662

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AST-487 (NVP-AST487)

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N/A

>  <Target> (3,519)
Bcr-Abl,c-Kit,c-RET,FLT3

>  <Form> (3,519)
Free Base

>  <CAS> (3,519)
630124-46-8

>  <URL> (3,519)
http://www.selleck.cn/products/ast-487.html

$$$$

csChFnd80/04092413262D

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6717

>  <Formula> (3,520)
C17H12Cl2N6O4

>  <MolWeight> (3,520)
435.22098

>  <Cat> (3,520)
S6663

>  <Name> (3,520)
Resmetirom (MGL-3196)

>  <Synonyms> (3,520)
VIA-3196

>  <Target> (3,520)
THR

>  <Form> (3,520)
Free Base

>  <CAS> (3,520)
920509-32-6

>  <URL> (3,520)
http://www.selleck.cn/products/mgl-3196.html

$$$$

csChFnd80/04092413262D

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6718

>  <Formula> (3,521)
C32H40N4O5S

>  <MolWeight> (3,521)
592.7488

>  <Cat> (3,521)
S6665

>  <Name> (3,521)
Sparsentan (PS-433540, RE-021)

>  <Synonyms> (3,521)
DARA

>  <Target> (3,521)
Angiotensin Receptor,Endothelin Receptor

>  <Form> (3,521)
Free Base

>  <CAS> (3,521)
254740-64-2

>  <URL> (3,521)
http://www.selleck.cn/products/sparsentan.html

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M  END
>  <Mol_ID> (3,522)
6719

>  <Formula> (3,522)
C22H20FN3O4

>  <MolWeight> (3,522)
409.4103032

>  <Cat> (3,522)
S6666

>  <Name> (3,522)
FT113

>  <Synonyms> (3,522)
N/A

>  <Target> (3,522)
Fatty Acid Synthase

>  <Form> (3,522)
Free Base

>  <CAS> (3,522)
1630808-89-7

>  <URL> (3,522)
http://www.selleck.cn/products/ft113.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,523)
6720

>  <Formula> (3,523)
C17H10N2O5

>  <MolWeight> (3,523)
322.2717

>  <Cat> (3,523)
S6667

>  <Name> (3,523)
STING inhibitor C-178

>  <Synonyms> (3,523)
N/A

>  <Target> (3,523)
STING

>  <Form> (3,523)
Free Base

>  <CAS> (3,523)
329198-87-0

>  <URL> (3,523)
http://www.selleck.cn/products/c-178.html

$$$$

csChFnd80/04092413262D

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 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,524)
6722

>  <Formula> (3,524)
C11H14ClN3O5

>  <MolWeight> (3,524)
303.69896

>  <Cat> (3,524)
S6670

>  <Name> (3,524)
GPNA (L-¦Ã-Glutamyl-p-nitroanilide)

>  <Synonyms> (3,524)
N/A

>  <Target> (3,524)
Amino acid transporter

>  <Form> (3,524)
Free Base

>  <CAS> (3,524)
67953-08-6

>  <URL> (3,524)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,525)
6723

>  <Formula> (3,525)
C23H19ClF2N2O3

>  <MolWeight> (3,525)
444.8583664

>  <Cat> (3,525)
S6673

>  <Name> (3,525)
CCG-222740

>  <Synonyms> (3,525)
N/A

>  <Target> (3,525)
Actin,Rho

>  <Form> (3,525)
Free Base

>  <CAS> (3,525)
1922098-69-8

>  <URL> (3,525)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,526)
6727

>  <Formula> (3,526)
C20H14ClN3O

>  <MolWeight> (3,526)
347.79766

>  <Cat> (3,526)
S6680

>  <Name> (3,526)
L-779450

>  <Synonyms> (3,526)
L-779,450

>  <Target> (3,526)
Raf

>  <Form> (3,526)
Free Base

>  <CAS> (3,526)
303727-31-3

>  <URL> (3,526)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,527)
6728

>  <Formula> (3,527)
C21H38N2OS

>  <MolWeight> (3,527)
366.60422

>  <Cat> (3,527)
S6687

>  <Name> (3,527)
SIS17

>  <Synonyms> (3,527)
N/A

>  <Target> (3,527)
HDAC

>  <Form> (3,527)
Free Base

>  <CAS> (3,527)
2374313-54-7

>  <URL> (3,527)
http://www.selleck.cn/products/sis17.html

$$$$

csChFnd80/04092413262D

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 27 28  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,528)
6730

>  <Formula> (3,528)
C23H24N4O6

>  <MolWeight> (3,528)
452.45986

>  <Cat> (3,528)
S6689

>  <Name> (3,528)
Merimepodib

>  <Synonyms> (3,528)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (3,528)
Dehydrogenase,HCV

>  <Form> (3,528)
Free Base

>  <CAS> (3,528)
198821-22-6

>  <URL> (3,528)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,529)
6731

>  <Formula> (3,529)
C19H32O4

>  <MolWeight> (3,529)
324.45498

>  <Cat> (3,529)
S6690

>  <Name> (3,529)
TOFA (5-(Tetradecyloxy)-2-furoic acid)

>  <Synonyms> (3,529)
RMI14514, MDL14514

>  <Target> (3,529)
Acetyl-CoA carboxylase

>  <Form> (3,529)
Free Base

>  <CAS> (3,529)
54857-86-2

>  <URL> (3,529)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,530)
6733

>  <Formula> (3,530)
C23H21N5O

>  <MolWeight> (3,530)
383.44574

>  <Cat> (3,530)
S8500

>  <Name> (3,530)
BAY1125976

>  <Synonyms> (3,530)
N/A

>  <Target> (3,530)
Akt

>  <Form> (3,530)
Free Base

>  <CAS> (3,530)
1402608-02-9

>  <URL> (3,530)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/04092413262D

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  2 34  1  0  0  0  0
  3 30  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,531)
6734

>  <Formula> (3,531)
C28H38N4O3

>  <MolWeight> (3,531)
478.62632

>  <Cat> (3,531)
S8812

>  <Name> (3,531)
CM272

>  <Synonyms> (3,531)
N/A

>  <Target> (3,531)
DNA Methyltransferase

>  <Form> (3,531)
Free Base

>  <CAS> (3,531)
1846570-31-7

>  <URL> (3,531)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/04092413262D

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   11.6989    9.8070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3074    8.2962    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942   10.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    9.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884    8.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5843    4.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5784    1.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   11.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1732   12.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   12.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1309    6.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0031    9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5011    6.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9372    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 35  1  0  0  0  0
  6 14  1  0  0  0  0
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  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 36  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,532)
6735

>  <Formula> (3,532)
C26H21F2N5O2S

>  <MolWeight> (3,532)
505.5390464

>  <Cat> (3,532)
S8882

>  <Name> (3,532)
ODM-203

>  <Synonyms> (3,532)
N/A

>  <Target> (3,532)
FGFR,VEGFR

>  <Form> (3,532)
Free Base

>  <CAS> (3,532)
1430723-35-5

>  <URL> (3,532)
http://www.selleck.cn/products/odm-203.html

$$$$

csChFnd80/04092413262D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.5549    8.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    9.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   10.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3126    7.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660    9.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4729   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259    6.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    8.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    9.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1234    8.4109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673    8.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    6.5254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742   10.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    8.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    7.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0760    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0760    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8634    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6508    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6508    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8634    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4467    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6049    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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  9 15  1  0  0  0  0
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  7 17  2  0  0  0  0
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 14 19  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 26 30  1  0  0  0  0
 25 26  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 34 39  1  0  0  0  0
 25 33  1  0  0  0  0
  8 24  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,533)
6736

>  <Formula> (3,533)
C28H31N3O8S

>  <MolWeight> (3,533)
569.62604

>  <Cat> (3,533)
S8893

>  <Name> (3,533)
Firsocostat (GS-0976)

>  <Synonyms> (3,533)
NDI-010976, ND-630

>  <Target> (3,533)
Acetyl-CoA carboxylase

>  <Form> (3,533)
Free Base

>  <CAS> (3,533)
1434635-54-7

>  <URL> (3,533)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
   12.1771    4.2005    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    9.0705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.4746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3188    7.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5315    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,534)
6737

>  <Formula> (3,534)
C17H16BrF4NO2

>  <MolWeight> (3,534)
422.2120528

>  <Cat> (3,534)
S8904

>  <Name> (3,534)
USP25/28 inhibitor AZ1

>  <Synonyms> (3,534)
N/A

>  <Target> (3,534)
DUB

>  <Form> (3,534)
Free Base

>  <CAS> (3,534)
2165322-94-9

>  <URL> (3,534)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/04092413262D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
M  END
>  <Mol_ID> (3,535)
6738

>  <Formula> (3,535)
C4H7NO2S

>  <MolWeight> (3,535)
133.16888

>  <Cat> (3,535)
S8907

>  <Name> (3,535)
Dapansutrile

>  <Synonyms> (3,535)
N/A

>  <Target> (3,535)
NLRP3

>  <Form> (3,535)
Free Base

>  <CAS> (3,535)
54863-37-5

>  <URL> (3,535)
https://www.selleckchem.com/products/dapansutrile.html

$$$$

csChFnd80/04092413262D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7303    4.8886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    2.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3828    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7943    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.1628    2.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0190    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
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  2  4  1  0  0  0  0
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  3 15  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 12  2  0  0  0  0
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  8 14  1  0  0  0  0
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 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,536)
6739

>  <Formula> (3,536)
C16H13N3

>  <MolWeight> (3,536)
247.29452

>  <Cat> (3,536)
S8909

>  <Name> (3,536)
UBCS039

>  <Synonyms> (3,536)
N/A

>  <Target> (3,536)
Sirtuin

>  <Form> (3,536)
Free Base

>  <CAS> (3,536)
358721-70-7

>  <URL> (3,536)
http://www.selleck.cn/products/ubcs039.html

$$$$

csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
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 24 25  1  0  0  0  0
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 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 23 31  1  0  0  0  0
 12 23  1  0  0  0  0
  8 16  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,537)
6740

>  <Formula> (3,537)
C21H23N4O7PS2

>  <MolWeight> (3,537)
538.533681

>  <Cat> (3,537)
S8927

>  <Name> (3,537)
GSK2983559 (compound 3)

>  <Synonyms> (3,537)
RIP2 kinase inhibitor 1, RIPK2-IN-1

>  <Target> (3,537)
RIP kinase

>  <Form> (3,537)
Free Base

>  <CAS> (3,537)
1579965-12-0

>  <URL> (3,537)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  8  4  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,538)
6741

>  <Formula> (3,538)
C18H15ClN4O2

>  <MolWeight> (3,538)
354.7903

>  <Cat> (3,538)
S8949

>  <Name> (3,538)
Olutasidenib (FT-2102)

>  <Synonyms> (3,538)
N/A

>  <Target> (3,538)
Dehydrogenase

>  <Form> (3,538)
Free Base

>  <CAS> (3,538)
1887014-12-1

>  <URL> (3,538)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/04092413262D

 51 56  0  0  0  0  0  0  0  0999 V2000
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 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  6  0  0  0
 35 40  1  1  0  0  0
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 42 27  1  1  0  0  0
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 46 51  1  6  0  0  0
M  END
>  <Mol_ID> (3,539)
6743

>  <Formula> (3,539)
C33H40O18

>  <MolWeight> (3,539)
724.6599

>  <Cat> (3,539)
S9096

>  <Name> (3,539)
ligustroflavone

>  <Synonyms> (3,539)
Nuezhenoside

>  <Target> (3,539)
AMPK

>  <Form> (3,539)
Free Base

>  <CAS> (3,539)
260413-62-5

>  <URL> (3,539)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,540)
6748

>  <Formula> (3,540)
C45H73NO15

>  <MolWeight> (3,540)
868.05882

>  <Cat> (3,540)
S9145

>  <Name> (3,540)
Solamargine

>  <Synonyms> (3,540)
N/A

>  <Target> (3,540)
P-gp

>  <Form> (3,540)
Free Base

>  <CAS> (3,540)
20311-51-7

>  <URL> (3,540)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,541)
6750

>  <Formula> (3,541)
C28H34O14

>  <MolWeight> (3,541)
594.56116

>  <Cat> (3,541)
S9235

>  <Name> (3,541)
Didymin

>  <Synonyms> (3,541)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (3,541)
p53

>  <Form> (3,541)
Free Base

>  <CAS> (3,541)
14259-47-3

>  <URL> (3,541)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,542)
6753

>  <Formula> (3,542)
C23H28N2O5S2

>  <MolWeight> (3,542)
476.60882

>  <Cat> (3,542)
S2100

>  <Name> (3,542)
Temocapril

>  <Synonyms> (3,542)
CS-622,temocaprilum

>  <Target> (3,542)
ACE,RAAS

>  <Form> (3,542)
Free Base

>  <CAS> (3,542)
111902-57-9

>  <URL> (3,542)
http://www.selleck.cn/products/temocapril.html

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6754

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C29H28F3N5O2

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535.5601296

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S2213

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AMG-47a

>  <Synonyms> (3,543)
N/A

>  <Target> (3,543)
Src

>  <Form> (3,543)
Free Base

>  <CAS> (3,543)
882663-88-9

>  <URL> (3,543)
https://www.selleckchem.com/products/amg-47a.html

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csChFnd80/04092413262D

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>  <Mol_ID> (3,544)
6755

>  <Formula> (3,544)
C17H15NO3

>  <MolWeight> (3,544)
281.3059

>  <Cat> (3,544)
S2272

>  <Name> (3,544)
Indoprofen

>  <Synonyms> (3,544)
N/A

>  <Target> (3,544)
COX,Others,PDPK1

>  <Form> (3,544)
Free Base

>  <CAS> (3,544)
31842-01-0

>  <URL> (3,544)
http://www.selleck.cn/products/indoprofen.html

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>  <Mol_ID> (3,545)
6757

>  <Formula> (3,545)
C15H13N3O2S

>  <MolWeight> (3,545)
299.34762

>  <Cat> (3,545)
S2418

>  <Name> (3,545)
Frentizole

>  <Synonyms> (3,545)
Frentizol

>  <Target> (3,545)
Beta Amyloid

>  <Form> (3,545)
Free Base

>  <CAS> (3,545)
26130-02-9

>  <URL> (3,545)
http://www.selleck.cn/products/frentizole.html

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csChFnd80/04092413262D

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6758

>  <Formula> (3,546)
C14H19ClN2O2

>  <MolWeight> (3,546)
282.76586

>  <Cat> (3,546)
S2419

>  <Name> (3,546)
Eprobemide

>  <Synonyms> (3,546)
Befol, LIS 630

>  <Target> (3,546)
MAO

>  <Form> (3,546)
Free Base

>  <CAS> (3,546)
87940-60-1

>  <URL> (3,546)
http://www.selleck.cn/products/eprobemide.html

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M  END
>  <Mol_ID> (3,547)
6759

>  <Formula> (3,547)
C23H20F3N5O2

>  <MolWeight> (3,547)
455.4324096

>  <Cat> (3,547)
S2421

>  <Name> (3,547)
PF-04457845

>  <Synonyms> (3,547)
PF-4457845

>  <Target> (3,547)
FAAH

>  <Form> (3,547)
Free Base

>  <CAS> (3,547)
1020315-31-4

>  <URL> (3,547)
https://www.selleckchem.com/products/pf-04457845.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,548)
6762

>  <Formula> (3,548)
C8H9ClN2O2S

>  <MolWeight> (3,548)
232.68726

>  <Cat> (3,548)
S2434

>  <Name> (3,548)
IDRA-21

>  <Synonyms> (3,548)
N/A

>  <Target> (3,548)
GluR

>  <Form> (3,548)
Free Base

>  <CAS> (3,548)
22503-72-6

>  <URL> (3,548)
http://www.selleck.cn/products/idra-21.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,549)
6763

>  <Formula> (3,549)
C25H24N2O6

>  <MolWeight> (3,549)
448.46786

>  <Cat> (3,549)
S2436

>  <Name> (3,549)
Pranidipine

>  <Synonyms> (3,549)
Acalas, OPC 13340

>  <Target> (3,549)
Calcium Channel

>  <Form> (3,549)
Free Base

>  <CAS> (3,549)
99522-79-9

>  <URL> (3,549)
http://www.selleck.cn/products/pranidipine.html

$$$$

csChFnd80/04092413262D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,550)
6764

>  <Formula> (3,550)
C23H30Cl2NNa2O6P

>  <MolWeight> (3,550)
564.346701

>  <Cat> (3,550)
S2441

>  <Name> (3,550)
Estramustine phosphate sodium

>  <Synonyms> (3,550)
EMP, Emcyt, Estracyt

>  <Target> (3,550)
Microtubule Associated

>  <Form> (3,550)
phosphate sodium

>  <CAS> (3,550)
52205-73-9

>  <URL> (3,550)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/04092413262D

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  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,551)
6765

>  <Formula> (3,551)
C13H17N3O2

>  <MolWeight> (3,551)
247.29298

>  <Cat> (3,551)
S2444

>  <Name> (3,551)
Parbendazole

>  <Synonyms> (3,551)
SKF 29044

>  <Target> (3,551)
Microtubule Associated

>  <Form> (3,551)
Free Base

>  <CAS> (3,551)
14255-87-9

>  <URL> (3,551)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,552)
6766

>  <Formula> (3,552)
C13H18N2O2

>  <MolWeight> (3,552)
234.29422

>  <Cat> (3,552)
S2465

>  <Name> (3,552)
CPI-1189

>  <Synonyms> (3,552)
REN 1654, REN 1189

>  <Target> (3,552)
TNF-alpha

>  <Form> (3,552)
Free Base

>  <CAS> (3,552)
183619-38-7

>  <URL> (3,552)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/04092413262D

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.0001    2.8605    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.0572    6.6488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5448    8.5613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1448    6.1364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199    7.3488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    9.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2471    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    0.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    2.8605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4608    0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5490    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7614    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
 20  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  7 28  2  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 43  1  0  0  0  0
 11 43  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 24 14  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
M  END
>  <Mol_ID> (3,553)
6768

>  <Formula> (3,553)
C28H42ClF3N4O7

>  <MolWeight> (3,553)
639.1038896

>  <Cat> (3,553)
S2488

>  <Name> (3,553)
VTP-27999 TFA

>  <Synonyms> (3,553)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (3,553)
RAAS

>  <Form> (3,553)
TFA

>  <CAS> (3,553)
1013937-63-7

>  <URL> (3,553)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7852    2.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6490    4.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252    3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0229    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    3.1076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8635    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6867    1.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9402    4.2401    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8635    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.0023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,554)
6769

>  <Formula> (3,554)
C12H13N3O3S

>  <MolWeight> (3,554)
279.31492

>  <Cat> (3,554)
S2600

>  <Name> (3,554)
Fexinidazole

>  <Synonyms> (3,554)
HOE-239, Fexinidazole Winthrop

>  <Target> (3,554)
DNA/RNA Synthesis

>  <Form> (3,554)
Free Base

>  <CAS> (3,554)
59729-37-2

>  <URL> (3,554)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.8058    2.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    1.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.2712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7286    2.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    6.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    4.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    7.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    5.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,555)
6771

>  <Formula> (3,555)
C18H20N4

>  <MolWeight> (3,555)
292.3782

>  <Cat> (3,555)
S2644

>  <Name> (3,555)
Lerisetron

>  <Synonyms> (3,555)
F 0930, F 0930RS

>  <Target> (3,555)
5-HT Receptor

>  <Form> (3,555)
Free Base

>  <CAS> (3,555)
143257-98-1

>  <URL> (3,555)
http://www.selleck.cn/products/lerisetron.html

$$$$

csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8474    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685    7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    7.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    4.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,556)
6772

>  <Formula> (3,556)
C12H11N3O

>  <MolWeight> (3,556)
213.23524

>  <Cat> (3,556)
S2645

>  <Name> (3,556)
SIB 1757

>  <Synonyms> (3,556)
N/A

>  <Target> (3,556)
GluR

>  <Form> (3,556)
Free Base

>  <CAS> (3,556)
31993-01-8

>  <URL> (3,556)
http://www.selleck.cn/products/sib-1757.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.2538    4.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4632    3.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    2.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0404    3.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6665    5.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882    3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    1.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    3.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1237    4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8037    3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3033    5.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4037    5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
  5 10  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,557)
6773

>  <Formula> (3,557)
C15H16N6O3

>  <MolWeight> (3,557)
328.32594

>  <Cat> (3,557)
S6684

>  <Name> (3,557)
IOX4

>  <Synonyms> (3,557)
N/A

>  <Target> (3,557)
HIF

>  <Form> (3,557)
Free Base

>  <CAS> (3,557)
1154097-71-8

>  <URL> (3,557)
http://www.selleck.cn/products/iox4.html

$$$$

csChFnd80/04092413262D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9863    4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,558)
6776

>  <Formula> (3,558)
C20H15N3O6

>  <MolWeight> (3,558)
393.3496

>  <Cat> (3,558)
S2288

>  <Name> (3,558)
Rubitecan

>  <Synonyms> (3,558)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (3,558)
Topoisomerase

>  <Form> (3,558)
Free Base

>  <CAS> (3,558)
91421-42-0

>  <URL> (3,558)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/04092413262D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,559)
6777

>  <Formula> (3,559)
C12H15N3O6

>  <MolWeight> (3,559)
297.264

>  <Cat> (3,559)
S2427

>  <Name> (3,559)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (3,559)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (3,559)
DNA/RNA Synthesis,p53

>  <Form> (3,559)
Free Base

>  <CAS> (3,559)
2451-62-9

>  <URL> (3,559)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6501    3.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8690    5.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    5.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    5.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,560)
6779

>  <Formula> (3,560)
C9H12FN3O4

>  <MolWeight> (3,560)
245.2076832

>  <Cat> (3,560)
S2477

>  <Name> (3,560)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (3,560)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (3,560)
DNA Methyltransferase

>  <Form> (3,560)
Free Base

>  <CAS> (3,560)
10356-76-0

>  <URL> (3,560)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/04092413262D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,561)
6780

>  <Formula> (3,561)
C8H11N5

>  <MolWeight> (3,561)
177.20644

>  <Cat> (3,561)
S2578

>  <Name> (3,561)
1-Phenylbiguanide

>  <Synonyms> (3,561)
Phenylbiguanide, PBG, N-Phenylbiguanide

>  <Target> (3,561)
5-HT Receptor

>  <Form> (3,561)
Free Base

>  <CAS> (3,561)
102-02-3

>  <URL> (3,561)
http://www.selleckchem.com/products/1-phenylbiguanide.html

$$$$

csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    7.0213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    5.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    6.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    4.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    2.0901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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116686-15-8

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2387704-62-1

>  <URL> (3,563)
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KLF

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>  <CAS> (3,564)
2505001-62-5

>  <URL> (3,564)
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N/A

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I¦ÊB/IKK,TBK1

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>  <CAS> (3,566)
1893397-65-3

>  <URL> (3,566)
http://www.selleckchem.com/products/tbk1-IKKe-in-1-compound1.html

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6788

>  <Formula> (3,567)
C32H26N4O6

>  <MolWeight> (3,567)
562.57204

>  <Cat> (3,567)
S8933

>  <Name> (3,567)
ONO-7475

>  <Synonyms> (3,567)
N/A

>  <Target> (3,567)
Axl,Mertk

>  <Form> (3,567)
Free Base

>  <CAS> (3,567)
1646839-59-9

>  <URL> (3,567)
http://www.selleckchem.com/products/ono-7475.html

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6789

>  <Formula> (3,568)
C17H15N7

>  <MolWeight> (3,568)
317.3479

>  <Cat> (3,568)
S8943

>  <Name> (3,568)
VLX600

>  <Synonyms> (3,568)
N/A

>  <Target> (3,568)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (3,568)
Free Base

>  <CAS> (3,568)
327031-55-0

>  <URL> (3,568)
http://www.selleckchem.com/products/vlx600.html

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>  <Formula> (3,569)
C19H14BF4N3O4S

>  <MolWeight> (3,569)
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>  <Cat> (3,569)
S8947

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N/A

>  <Target> (3,569)
CXCR

>  <Form> (3,569)
Free Base

>  <CAS> (3,569)
1648843-04-2

>  <URL> (3,569)
http://www.selleckchem.com/products/sx-682.html

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>  <Target> (3,570)
TEAD,YAP

>  <Form> (3,570)
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>  <CAS> (3,570)
2378626-29-8

>  <URL> (3,570)
http://www.selleckchem.com/products/ted-347.html

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>  <Formula> (3,571)
C46H51F3N6O8S2

>  <MolWeight> (3,571)
937.0577496

>  <Cat> (3,571)
S8953

>  <Name> (3,571)
ASP4132

>  <Synonyms> (3,571)
N/A

>  <Target> (3,571)
AMPK

>  <Form> (3,571)
Free Base

>  <CAS> (3,571)
1640294-30-9

>  <URL> (3,571)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,572)
C26H23N5O2

>  <MolWeight> (3,572)
437.49312

>  <Cat> (3,572)
S8961

>  <Name> (3,572)
Alobresib (GS-5829)

>  <Synonyms> (3,572)
N/A

>  <Target> (3,572)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (3,572)
Free Base

>  <CAS> (3,572)
1637771-14-2

>  <URL> (3,572)
http://www.selleckchem.com/products/alobresib.html

$$$$

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6795

>  <Formula> (3,573)
C15H14FN3O2

>  <MolWeight> (3,573)
287.2889632

>  <Cat> (3,573)
S8962

>  <Name> (3,573)
BRD3308

>  <Synonyms> (3,573)
N/A

>  <Target> (3,573)
HDAC

>  <Form> (3,573)
Free Base

>  <CAS> (3,573)
1550053-02-5

>  <URL> (3,573)
http://www.selleckchem.com/products/brd3308.html

$$$$

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2242464-44-2

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221243-82-9

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1160247-92-6

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6804

>  <Formula> (3,579)
C20H13FN4O2

>  <MolWeight> (3,579)
360.3412232

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S5183

>  <Name> (3,579)
PD 169316

>  <Synonyms> (3,579)
N/A

>  <Target> (3,579)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (3,579)
Free Base

>  <CAS> (3,579)
152121-53-4

>  <URL> (3,579)
http://www.selleckchem.com/products/pd-169316.html

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6805

>  <Formula> (3,580)
C16H11F4N3O2S

>  <MolWeight> (3,580)
385.3360528

>  <Cat> (3,580)
S6685

>  <Name> (3,580)
Mavacoxib

>  <Synonyms> (3,580)
Trocoxil

>  <Target> (3,580)
COX

>  <Form> (3,580)
Free Base

>  <CAS> (3,580)
170569-88-7

>  <URL> (3,580)
http://www.selleckchem.com/products/mavacoxib.html

$$$$

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>  <Mol_ID> (3,581)
6806

>  <Formula> (3,581)
C17H12ClF3N2O

>  <MolWeight> (3,581)
352.7381896

>  <Cat> (3,581)
S6686

>  <Name> (3,581)
SC-560

>  <Synonyms> (3,581)
N/A

>  <Target> (3,581)
COX

>  <Form> (3,581)
Free Base

>  <CAS> (3,581)
188817-13-2

>  <URL> (3,581)
http://www.selleckchem.com/products/sc-560.html

$$$$

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>  <Mol_ID> (3,582)
6807

>  <Formula> (3,582)
C18H19ClN6O2S

>  <MolWeight> (3,582)
418.90046

>  <Cat> (3,582)
S6759

>  <Name> (3,582)
TC-G-1008 (GPR39-C3)

>  <Synonyms> (3,582)
N/A

>  <Target> (3,582)
GPR

>  <Form> (3,582)
Free Base

>  <CAS> (3,582)
1621175-65-2

>  <URL> (3,582)
http://www.selleckchem.com/products/gpr39-c3.html

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M  END
>  <Mol_ID> (3,583)
6809

>  <Formula> (3,583)
C22H25F3N4O

>  <MolWeight> (3,583)
418.4553096

>  <Cat> (3,583)
S6774

>  <Name> (3,583)
TP-3654

>  <Synonyms> (3,583)
N/A

>  <Target> (3,583)
Pim

>  <Form> (3,583)
Free Base

>  <CAS> (3,583)
1361951-15-6

>  <URL> (3,583)
http://www.selleckchem.com/products/tp-3654.html

$$$$

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M  END
>  <Mol_ID> (3,584)
6811

>  <Formula> (3,584)
C28H27ClN3NaO5

>  <MolWeight> (3,584)
543.97385

>  <Cat> (3,584)
S6776

>  <Name> (3,584)
TM5275 Sodium

>  <Synonyms> (3,584)
TM 5275 sodium salt

>  <Target> (3,584)
PAI-1

>  <Form> (3,584)
Sodium

>  <CAS> (3,584)
1103926-82-4

>  <URL> (3,584)
http://www.selleckchem.com/products/tm5275-sodium.html

$$$$

csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,585)
6812

>  <Formula> (3,585)
C14H14O4S2

>  <MolWeight> (3,585)
310.38856

>  <Cat> (3,585)
S6777

>  <Name> (3,585)
NSC95397

>  <Synonyms> (3,585)
N/A

>  <Target> (3,585)
CDK,phosphatase

>  <Form> (3,585)
Free Base

>  <CAS> (3,585)
93718-83-3

>  <URL> (3,585)
http://www.selleckchem.com/products/nsc95397.html

$$$$

csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,586)
6813

>  <Formula> (3,586)
C21H17ClN2O6

>  <MolWeight> (3,586)
428.82248

>  <Cat> (3,586)
S6778

>  <Name> (3,586)
TM5441

>  <Synonyms> (3,586)
N/A

>  <Target> (3,586)
PAI-1

>  <Form> (3,586)
Free Base

>  <CAS> (3,586)
1190221-43-2

>  <URL> (3,586)
http://www.selleckchem.com/products/tm5441.html

$$$$

csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,587)
6815

>  <Formula> (3,587)
C13H10F3N3O

>  <MolWeight> (3,587)
281.2332096

>  <Cat> (3,587)
S6780

>  <Name> (3,587)
TFAP

>  <Synonyms> (3,587)
N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

>  <Target> (3,587)
COX

>  <Form> (3,587)
Free Base

>  <CAS> (3,587)
1011244-68-0

>  <URL> (3,587)
http://www.selleckchem.com/products/tfap.html

$$$$

csChFnd80/04092413262D

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285986-31-4

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1888305-96-1

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139298-40-1

>  <URL> (3,590)
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1164462-05-8

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  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,592)
6824

>  <Formula> (3,592)
C15H12N2O7

>  <MolWeight> (3,592)
332.26498

>  <Cat> (3,592)
S6794

>  <Name> (3,592)
Thalidomide-O-COOH (Cereblon ligand 3)

>  <Synonyms> (3,592)
E3 ligase Ligand 3

>  <Target> (3,592)
E3 Ligase ,E3 ligase Ligand

>  <Form> (3,592)
Free Base

>  <CAS> (3,592)
1061605-21-7

>  <URL> (3,592)
http://www.selleckchem.com/products/thalidomide-o-cooh.html

$$$$

csChFnd80/04092413262D

 25 25  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    5.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    6.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    4.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.2207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9736    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6043    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
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 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,593)
6825

>  <Formula> (3,593)
C18H28ClN3O3

>  <MolWeight> (3,593)
369.88622

>  <Cat> (3,593)
S6795

>  <Name> (3,593)
VU0357017 Hydrochloride

>  <Synonyms> (3,593)
CID-25010775

>  <Target> (3,593)
AChR

>  <Form> (3,593)
Hydrochloride

>  <CAS> (3,593)
1135242-13-5

>  <URL> (3,593)
http://www.selleckchem.com/products/vu0357017-hydrochloride.html

$$$$

csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.0911    4.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7917    3.6314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    7.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    6.0621    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4920    2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049    4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    6.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    7.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    7.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,594)
6826

>  <Formula> (3,594)
C12H8ClNO4S

>  <MolWeight> (3,594)
297.71422

>  <Cat> (3,594)
S6796

>  <Name> (3,594)
BTB-1

>  <Synonyms> (3,594)
N/A

>  <Target> (3,594)
Kinesin

>  <Form> (3,594)
Free Base

>  <CAS> (3,594)
86030-08-2

>  <URL> (3,594)
http://www.selleckchem.com/products/btb-1.html

$$$$

csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,595)
6830

>  <Formula> (3,595)
C14H17NO3

>  <MolWeight> (3,595)
247.28968

>  <Cat> (3,595)
S6804

>  <Name> (3,595)
CX546

>  <Synonyms> (3,595)
N/A

>  <Target> (3,595)
GluR

>  <Form> (3,595)
Free Base

>  <CAS> (3,595)
215923-54-9

>  <URL> (3,595)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.9333    6.0742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850    5.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    6.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4703    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1782    8.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,596)
6831

>  <Formula> (3,596)
C20H13F2N3

>  <MolWeight> (3,596)
333.3341264

>  <Cat> (3,596)
S6807

>  <Name> (3,596)
TA-02

>  <Synonyms> (3,596)
N/A

>  <Target> (3,596)
p38 MAPK,TGF-beta/Smad

>  <Form> (3,596)
Free Base

>  <CAS> (3,596)
1784751-19-4

>  <URL> (3,596)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    9.6644    5.0122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,597)
6832

>  <Formula> (3,597)
C15H10FNO

>  <MolWeight> (3,597)
239.2444032

>  <Cat> (3,597)
S6808

>  <Name> (3,597)
SU5205

>  <Synonyms> (3,597)
N/A

>  <Target> (3,597)
VEGFR

>  <Form> (3,597)
Free Base

>  <CAS> (3,597)
3476-86-6

>  <URL> (3,597)
http://www.selleckchem.com/products/su-5205.html

$$$$

csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,598)
6833

>  <Formula> (3,598)
C16H13NO2

>  <MolWeight> (3,598)
251.27992

>  <Cat> (3,598)
S6809

>  <Name> (3,598)
SU5214

>  <Synonyms> (3,598)
N/A

>  <Target> (3,598)
EGFR,VEGFR

>  <Form> (3,598)
Free Base

>  <CAS> (3,598)
186611-04-1

>  <URL> (3,598)
http://www.selleckchem.com/products/su-5214.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,599)
6834

>  <Formula> (3,599)
C32H39N7O4

>  <MolWeight> (3,599)
585.69656

>  <Cat> (3,599)
S6813

>  <Name> (3,599)
Mobocertinib (TAK788)

>  <Synonyms> (3,599)
AP32788

>  <Target> (3,599)
EGFR,HER2

>  <Form> (3,599)
Free Base

>  <CAS> (3,599)
1847461-43-1

>  <URL> (3,599)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/04092413262D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,600)
6842

>  <Formula> (3,600)
C12H8N2

>  <MolWeight> (3,600)
180.20532

>  <Cat> (3,600)
S6830

>  <Name> (3,600)
o-Phenanthroline

>  <Synonyms> (3,600)
1,10-Phenanthroline, phen

>  <Target> (3,600)
MMP

>  <Form> (3,600)
Free Base

>  <CAS> (3,600)
66-71-7

>  <URL> (3,600)
http://www.selleckchem.com/products/o-phenanthroline.html

$$$$

csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,601)
6846

>  <Formula> (3,601)
C22H26F2N4O2

>  <MolWeight> (3,601)
416.4642464

>  <Cat> (3,601)
S8876

>  <Name> (3,601)
RK-287107

>  <Synonyms> (3,601)
N/A

>  <Target> (3,601)
PARP

>  <Form> (3,601)
Free Base

>  <CAS> (3,601)
2171386-10-8

>  <URL> (3,601)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,602)
6847

>  <Formula> (3,602)
C43H46F3N7O7S

>  <MolWeight> (3,602)
861.9282496

>  <Cat> (3,602)
S8888

>  <Name> (3,602)
GMB-475

>  <Synonyms> (3,602)
N/A

>  <Target> (3,602)
Bcr-Abl,E3 Ligase ,PROTAC

>  <Form> (3,602)
Free Base

>  <CAS> (3,602)
2490599-18-1

>  <URL> (3,602)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,603)
6848

>  <Formula> (3,603)
C14H22O4

>  <MolWeight> (3,603)
254.32208

>  <Cat> (3,603)
S8915

>  <Name> (3,603)
C75 trans

>  <Synonyms> (3,603)
trans-C75, (¡À)-C75

>  <Target> (3,603)
Fatty Acid Synthase

>  <Form> (3,603)
Free Base

>  <CAS> (3,603)
191282-48-1

>  <URL> (3,603)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,604)
6850

>  <Formula> (3,604)
C21H16ClFN2O3S

>  <MolWeight> (3,604)
430.8797432

>  <Cat> (3,604)
S8954

>  <Name> (3,604)
STING agonist-1 (G10)

>  <Synonyms> (3,604)
N/A

>  <Target> (3,604)
IFN,STING

>  <Form> (3,604)
Free Base

>  <CAS> (3,604)
702662-50-8

>  <URL> (3,604)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,605)
6851

>  <Formula> (3,605)
C16H17N5O2

>  <MolWeight> (3,605)
311.33848

>  <Cat> (3,605)
S0039

>  <Name> (3,605)
BI-409306

>  <Synonyms> (3,605)
SUB 166499

>  <Target> (3,605)
PDE

>  <Form> (3,605)
Free Base

>  <CAS> (3,605)
1189767-28-9

>  <URL> (3,605)
http://www.selleckchem.com/products/bi-409306.html

$$$$

csChFnd80/04092413262D

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    6.0809    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    4.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    0.3623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.9775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  1  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,606)
6852

>  <Formula> (3,606)
C27H32F3IN2O2

>  <MolWeight> (3,606)
600.4548596

>  <Cat> (3,606)
S0096

>  <Name> (3,606)
S-Gboxin

>  <Synonyms> (3,606)
N/A

>  <Target> (3,606)
OXPHOS

>  <Form> (3,606)
Free Base

>  <CAS> (3,606)
2101317-21-7

>  <URL> (3,606)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

csChFnd80/04092413262D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.5085    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2927    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2337    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2093    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    4.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  9 10  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,607)
6853

>  <Formula> (3,607)
C11H10N4OS

>  <MolWeight> (3,607)
246.2883

>  <Cat> (3,607)
S0102

>  <Name> (3,607)
L 189

>  <Synonyms> (3,607)
N/A

>  <Target> (3,607)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (3,607)
Free Base

>  <CAS> (3,607)
64232-83-3

>  <URL> (3,607)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.7077    0.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3305    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7600    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2924    3.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6152    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6799    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5352    2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,608)
6854

>  <Formula> (3,608)
C19H18N4O4

>  <MolWeight> (3,608)
366.37062

>  <Cat> (3,608)
S0103

>  <Name> (3,608)
ML327

>  <Synonyms> (3,608)
N/A

>  <Target> (3,608)
Apoptosis related,Myc

>  <Form> (3,608)
Free Base

>  <CAS> (3,608)
1883510-31-3

>  <URL> (3,608)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
   23.1491    3.9267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1491    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9661    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3662    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,609)
6855

>  <Formula> (3,609)
C25H27N3O6S

>  <MolWeight> (3,609)
497.56338

>  <Cat> (3,609)
S0108

>  <Name> (3,609)
AZ-33

>  <Synonyms> (3,609)
LDHA Inhibitor 33

>  <Target> (3,609)
Decarboxylase,LDH

>  <Form> (3,609)
Free Base

>  <CAS> (3,609)
1370290-34-8

>  <URL> (3,609)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    9.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6374    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 14  1  0  0  0  0
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 11 17  1  0  0  0  0
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 14 19  2  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 28  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,610)
6856

>  <Formula> (3,610)
C26H27N3O2

>  <MolWeight> (3,610)
413.51148

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>  <Synonyms> (3,610)
N/A

>  <Target> (3,610)
PCSK9

>  <Form> (3,610)
Free Base

>  <CAS> (3,610)
1629166-02-4

>  <URL> (3,610)
http://www.selleckchem.com/products/sbc-1107326.html

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csChFnd80/04092413262D

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>  <Mol_ID> (3,611)
6857

>  <Formula> (3,611)
C34H36N2O9S2

>  <MolWeight> (3,611)
680.78764

>  <Cat> (3,611)
S0119

>  <Name> (3,611)
PTP1B-IN-2

>  <Synonyms> (3,611)
MDK3465, Ptp1B-In-2, Compound P6

>  <Target> (3,611)
phosphatase

>  <Form> (3,611)
Free Base

>  <CAS> (3,611)
1919853-46-5

>  <URL> (3,611)
http://www.selleckchem.com/products/ptp1b-in-2.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,612)
6858

>  <Formula> (3,612)
C18H18N2O5

>  <MolWeight> (3,612)
342.34592

>  <Cat> (3,612)
S0129

>  <Name> (3,612)
SB-297006

>  <Synonyms> (3,612)
N/A

>  <Target> (3,612)
CCR

>  <Form> (3,612)
Free Base

>  <CAS> (3,612)
58816-69-6

>  <URL> (3,612)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,613)
6859

>  <Formula> (3,613)
C27H31NO3S2

>  <MolWeight> (3,613)
481.66994

>  <Cat> (3,613)
S0136

>  <Name> (3,613)
KY-226

>  <Synonyms> (3,613)
N/A

>  <Target> (3,613)
phosphatase

>  <Form> (3,613)
Free Base

>  <CAS> (3,613)
1621673-53-7

>  <URL> (3,613)
http://www.selleckchem.com/products/ky-226.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,614)
6860

>  <Formula> (3,614)
C15H9Cl2F3

>  <MolWeight> (3,614)
317.1331696

>  <Cat> (3,614)
S0154

>  <Name> (3,614)
CAY10465

>  <Synonyms> (3,614)
N/A

>  <Target> (3,614)
AhR

>  <Form> (3,614)
Free Base

>  <CAS> (3,614)
688348-33-6

>  <URL> (3,614)
http://www.selleckchem.com/products/cay10465.html

$$$$

csChFnd80/04092413262D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
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6861

>  <Formula> (3,615)
C11H13NO3

>  <MolWeight> (3,615)
207.22582

>  <Cat> (3,615)
S0160

>  <Name> (3,615)
Toloxatone (MD69276)

>  <Synonyms> (3,615)
Humoryl, Perenum, Umoril

>  <Target> (3,615)
MAO

>  <Form> (3,615)
Free Base

>  <CAS> (3,615)
29218-27-7

>  <URL> (3,615)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,616)
6862

>  <Formula> (3,616)
C17H19N3O2

>  <MolWeight> (3,616)
297.35166

>  <Cat> (3,616)
S0184

>  <Name> (3,616)
XY1

>  <Synonyms> (3,616)
N/A

>  <Target> (3,616)
PRMT

>  <Form> (3,616)
Free Base

>  <CAS> (3,616)
1624117-53-8

>  <URL> (3,616)
http://www.selleckchem.com/products/xy1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,617)
6863

>  <Formula> (3,617)
C17H21ClN4O3S2

>  <MolWeight> (3,617)
428.95664

>  <Cat> (3,617)
S0209

>  <Name> (3,617)
BVT 2733

>  <Synonyms> (3,617)
N/A

>  <Target> (3,617)
Dehydrogenase

>  <Form> (3,617)
Free Base

>  <CAS> (3,617)
376640-41-4

>  <URL> (3,617)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,618)
6864

>  <Formula> (3,618)
C13H15Cl2NO

>  <MolWeight> (3,618)
272.1703

>  <Cat> (3,618)
S0222

>  <Name> (3,618)
Lvguidingan

>  <Synonyms> (3,618)
Anticonvulsant 7903, 3,4-dichlorophenyl propenylisobutylamide

>  <Target> (3,618)
5-HT Receptor

>  <Form> (3,618)
Free Base

>  <CAS> (3,618)
82351-05-1

>  <URL> (3,618)
http://www.selleckchem.com/products/lvguidingan.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,619)
6865

>  <Formula> (3,619)
C24H20ClN3O

>  <MolWeight> (3,619)
401.8881

>  <Cat> (3,619)
S0230

>  <Name> (3,619)
NVP-VID-400

>  <Synonyms> (3,619)
SDZ285-428

>  <Target> (3,619)
P450 (e.g. CYP17)

>  <Form> (3,619)
Free Base

>  <CAS> (3,619)
174262-13-6

>  <URL> (3,619)
http://www.selleckchem.com/products/sdz285-428.html

$$$$

csChFnd80/04092413262D

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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  3  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,620)
6866

>  <Formula> (3,620)
C14H13F3N2O2S

>  <MolWeight> (3,620)
330.3254296

>  <Cat> (3,620)
S0276

>  <Name> (3,620)
GSK-2881078

>  <Synonyms> (3,620)
N/A

>  <Target> (3,620)
Androgen Receptor

>  <Form> (3,620)
Free Base

>  <CAS> (3,620)
1539314-06-1

>  <URL> (3,620)
http://www.selleckchem.com/products/gsk-2881078.html

$$$$

csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    5.8904    3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0001    4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,621)
6869

>  <Formula> (3,621)
C19H24ClNO

>  <MolWeight> (3,621)
317.85296

>  <Cat> (3,621)
S0295

>  <Name> (3,621)
Anavex 2-73 HCl

>  <Synonyms> (3,621)
Blarcamesine hydrochloride, AVex-73 hydrochloride, AE-37 hydrochloride

>  <Target> (3,621)
Sigma Receptor

>  <Form> (3,621)
Hydrochloride

>  <CAS> (3,621)
195615-84-0

>  <URL> (3,621)
http://www.selleckchem.com/products/anavex-2-73.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.4264    3.6314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    4.2718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    3.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8970    5.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5385    3.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3261    5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9808    1.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4679    1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4057    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0430    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6803    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8970    4.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    4.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1136    1.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,622)
6870

>  <Formula> (3,622)
C24H24N2O5S2

>  <MolWeight> (3,622)
484.58776

>  <Cat> (3,622)
S0302

>  <Name> (3,622)
F1063-0967

>  <Synonyms> (3,622)
N/A

>  <Target> (3,622)
phosphatase

>  <Form> (3,622)
Free Base

>  <CAS> (3,622)
613225-56-2

>  <URL> (3,622)
http://www.selleckchem.com/products/f1063-0967.html

$$$$

csChFnd80/04092413262D

 52 53  0  0  0  0  0  0  0  0999 V2000
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   11.5431    4.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0363    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 28  1  1  0  0  0
 26 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Mol_ID> (3,623)
6871

>  <Formula> (3,623)
C39H65N5O8

>  <MolWeight> (3,623)
731.9621

>  <Cat> (3,623)
S0328

>  <Name> (3,623)
MMAF

>  <Synonyms> (3,623)
Monomethylauristatin F

>  <Target> (3,623)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,623)
Free Base

>  <CAS> (3,623)
745017-94-1

>  <URL> (3,623)
http://www.selleckchem.com/products/mmaf.html

$$$$

csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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6872

>  <Formula> (3,624)
C21H18F3N5O

>  <MolWeight> (3,624)
413.3957296

>  <Cat> (3,624)
S0360

>  <Name> (3,624)
EGFR Inhibitor

>  <Synonyms> (3,624)
EGFR-IN-12

>  <Target> (3,624)
EGFR,Microtubule Associated

>  <Form> (3,624)
Free Base

>  <CAS> (3,624)
879127-07-8

>  <URL> (3,624)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

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>  <Mol_ID> (3,625)
6873

>  <Formula> (3,625)
C26H34N6O3S

>  <MolWeight> (3,625)
510.65156

>  <Cat> (3,625)
S0391

>  <Name> (3,625)
TG-89

>  <Synonyms> (3,625)
N/A

>  <Target> (3,625)
JAK

>  <Form> (3,625)
Free Base

>  <CAS> (3,625)
936091-56-4

>  <URL> (3,625)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,626)
6874

>  <Formula> (3,626)
C20H19ClN4

>  <MolWeight> (3,626)
350.84466

>  <Cat> (3,626)
S0435

>  <Name> (3,626)
PF-9366

>  <Synonyms> (3,626)
N/A

>  <Target> (3,626)
MAT2A

>  <Form> (3,626)
Free Base

>  <CAS> (3,626)
72882-78-1

>  <URL> (3,626)
http://www.selleckchem.com/products/pf-9366.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,627)
6877

>  <Formula> (3,627)
C15H8F6N2O2

>  <MolWeight> (3,627)
362.2266392

>  <Cat> (3,627)
S0462

>  <Name> (3,627)
NS-1619

>  <Synonyms> (3,627)
N/A

>  <Target> (3,627)
Potassium Channel

>  <Form> (3,627)
Free Base

>  <CAS> (3,627)
153587-01-0

>  <URL> (3,627)
http://www.selleckchem.com/products/ns-161.html

$$$$

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>  <Mol_ID> (3,628)
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CID-49852229

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DNA/RNA Synthesis

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Free Base

>  <CAS> (3,628)
1430213-30-1

>  <URL> (3,628)
http://www.selleckchem.com/products/ml216.html

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>  <Mol_ID> (3,629)
6880

>  <Formula> (3,629)
C28H30F2N6O8S

>  <MolWeight> (3,629)
648.6350064

>  <Cat> (3,629)
S0471

>  <Name> (3,629)
Olitigaltin (TD-139)

>  <Synonyms> (3,629)
GB0-139

>  <Target> (3,629)
Galectin

>  <Form> (3,629)
Free Base

>  <CAS> (3,629)
1450824-22-2

>  <URL> (3,629)
http://www.selleckchem.com/products/td139.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,630)
6881

>  <Formula> (3,630)
C24H28N6O3S

>  <MolWeight> (3,630)
480.58252

>  <Cat> (3,630)
S0487

>  <Name> (3,630)
Sulfatinib

>  <Synonyms> (3,630)
HMPL-012, Sufatinib, Surfatinib, Surufatinib

>  <Target> (3,630)
CSF-1R,FGFR,VEGFR

>  <Form> (3,630)
Free Base

>  <CAS> (3,630)
1308672-74-3

>  <URL> (3,630)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,631)
6882

>  <Formula> (3,631)
C20H25ClN6O3

>  <MolWeight> (3,631)
432.9039

>  <Cat> (3,631)
S0500

>  <Name> (3,631)
Purvalanol B

>  <Synonyms> (3,631)
NG 95

>  <Target> (3,631)
CDK

>  <Form> (3,631)
Free Base

>  <CAS> (3,631)
212844-54-7

>  <URL> (3,631)
http://www.selleckchem.com/products/purvalanol-b-ng-95.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,632)
6883

>  <Formula> (3,632)
C14H10BrNOS

>  <MolWeight> (3,632)
320.2043

>  <Cat> (3,632)
S0523

>  <Name> (3,632)
SB 4

>  <Synonyms> (3,632)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (3,632)
TGF-beta/Smad

>  <Form> (3,632)
Free Base

>  <CAS> (3,632)
100874-08-6

>  <URL> (3,632)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,633)
6884

>  <Formula> (3,633)
C8H8Cl2N4

>  <MolWeight> (3,633)
231.08192

>  <Cat> (3,633)
S0528

>  <Name> (3,633)
Raphin1

>  <Synonyms> (3,633)
N/A

>  <Target> (3,633)
phosphatase

>  <Form> (3,633)
Free Base

>  <CAS> (3,633)
2022961-17-5

>  <URL> (3,633)
http://www.selleckchem.com/products/raphin1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,634)
6885

>  <Formula> (3,634)
C16H17F2N3O3S

>  <MolWeight> (3,634)
369.3862864

>  <Cat> (3,634)
S0769

>  <Name> (3,634)
MMP-9-IN-1

>  <Synonyms> (3,634)
OUN87710

>  <Target> (3,634)
MMP

>  <Form> (3,634)
Free Base

>  <CAS> (3,634)
502887-71-0

>  <URL> (3,634)
http://www.selleckchem.com/products/mmp-9-in-1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,635)
6886

>  <Formula> (3,635)
C23H24FN3O2

>  <MolWeight> (3,635)
393.4539632

>  <Cat> (3,635)
S0779

>  <Name> (3,635)
Pirenperone

>  <Synonyms> (3,635)
R-47456, R-50656

>  <Target> (3,635)
5-HT Receptor

>  <Form> (3,635)
Free Base

>  <CAS> (3,635)
75444-65-4

>  <URL> (3,635)
http://www.selleckchem.com/products/pirenperone.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,636)
6887

>  <Formula> (3,636)
C22H20Cl2N4O4

>  <MolWeight> (3,636)
475.3246

>  <Cat> (3,636)
S0788

>  <Name> (3,636)
ML 210

>  <Synonyms> (3,636)
CID 49766530

>  <Target> (3,636)
Ferroptosis,Peroxidases

>  <Form> (3,636)
Free Base

>  <CAS> (3,636)
1360705-96-9

>  <URL> (3,636)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/04092413262D

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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  3  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  3  9  1  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,637)
6888

>  <Formula> (3,637)
C18H11BrN2O2

>  <MolWeight> (3,637)
367.19614

>  <Cat> (3,637)
S1050

>  <Name> (3,637)
TCS PIM-1 1

>  <Synonyms> (3,637)
SC 204330

>  <Target> (3,637)
Pim

>  <Form> (3,637)
Free Base

>  <CAS> (3,637)
491871-58-0

>  <URL> (3,637)
http://www.selleckchem.com/products/tcs-pim-1-1.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    7.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0212    5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1163    4.6278    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  7  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  2  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,638)
6889

>  <Formula> (3,638)
C23H22ClNO2

>  <MolWeight> (3,638)
379.87928

>  <Cat> (3,638)
S2121

>  <Name> (3,638)
Licofelone (ML3000)

>  <Synonyms> (3,638)
ML3000

>  <Target> (3,638)
COX

>  <Form> (3,638)
Free Base

>  <CAS> (3,638)
156897-06-2

>  <URL> (3,638)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/04092413262D

 43 34  0  0  0  0  0  0  0  0999 V2000
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   16.9132   10.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5798    5.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9132    5.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2465   10.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3132    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6465    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9798    1.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2659    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2659    0.0000 Sb  0  0  0  0  0  0  0  0  0  0  0  0
    8.3397    6.8228    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1276    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5351    0.0350    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.2786    4.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7149    3.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0641    5.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5572    4.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7076    2.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1323    4.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7074    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 23  1  0  0  0  0
 32 16  1  6  0  0  0
 33 17  1  1  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 38 24  1  6  0  0  0
 39 25  1  1  0  0  0
 26 40  1  0  0  0  0
 27 40  2  0  0  0  0
 28 41  1  0  0  0  0
 29 41  2  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  6  0  0  0
 35 39  1  1  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,639)
6890

>  <Formula> (3,639)
C12H35Na3O26Sb2

>  <MolWeight> (3,639)
907.88001

>  <Cat> (3,639)
S2435

>  <Name> (3,639)
Sodium stibogluconate

>  <Synonyms> (3,639)
SSG, Stibogluconate sodium, Stibogluconate trisodium nonahydrate, Lenocta, VQD-001

>  <Target> (3,639)
phosphatase

>  <Form> (3,639)
Sodium

>  <CAS> (3,639)
16037-91-5

>  <URL> (3,639)
http://www.selleckchem.com/products/sodium-stibogluconate.html

$$$$

csChFnd80/04092413262D

 45 48  0  0  0  0  0  0  0  0999 V2000
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  4  5  2  0  0  0  0
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  6  1  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  1  0  0  0
 25 34  1  0  0  0  0
 28 35  2  0  0  0  0
 32 36  1  1  0  0  0
 26 37  1  1  0  0  0
 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  0  0  0  0
 20 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,640)
6891

>  <Formula> (3,640)
C32H43ClN2O9

>  <MolWeight> (3,640)
635.14482

>  <Cat> (3,640)
S2447

>  <Name> (3,640)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (3,640)
Antibiotic C 15003P3

>  <Target> (3,640)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,640)
Free Base

>  <CAS> (3,640)
66584-72-3

>  <URL> (3,640)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/04092413262D

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  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
 11 20  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,641)
6892

>  <Formula> (3,641)
C15H14N4O

>  <MolWeight> (3,641)
266.29786

>  <Cat> (3,641)
S2649

>  <Name> (3,641)
SB 200646

>  <Synonyms> (3,641)
SB 200646A

>  <Target> (3,641)
5-HT Receptor

>  <Form> (3,641)
Free Base

>  <CAS> (3,641)
143797-63-1

>  <URL> (3,641)
http://www.selleckchem.com/products/sb-200646.html

$$$$

csChFnd80/04092413262D

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   14.5492    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,642)
6893

>  <Formula> (3,642)
C21H22ClNO

>  <MolWeight> (3,642)
339.85848

>  <Cat> (3,642)
S4922

>  <Name> (3,642)
NSC 632839

>  <Synonyms> (3,642)
N/A

>  <Target> (3,642)
DUB,SUMO

>  <Form> (3,642)
Free Base

>  <CAS> (3,642)
157654-67-6

>  <URL> (3,642)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.6791    6.7776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,643)
6894

>  <Formula> (3,643)
C17H14F2N4O

>  <MolWeight> (3,643)
328.3160664

>  <Cat> (3,643)
S6559

>  <Name> (3,643)
ML-297

>  <Synonyms> (3,643)
VU 0456810, CID 56642816

>  <Target> (3,643)
Potassium Channel

>  <Form> (3,643)
Free Base

>  <CAS> (3,643)
1443246-62-5

>  <URL> (3,643)
http://www.selleckchem.com/products/ml297.html

$$$$

csChFnd80/04092413262D

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    1.2186    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 12  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 24  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,644)
6895

>  <Formula> (3,644)
C21H19NO3S

>  <MolWeight> (3,644)
365.44546

>  <Cat> (3,644)
S6615

>  <Name> (3,644)
ATB 346

>  <Synonyms> (3,644)
N/A

>  <Target> (3,644)
Apoptosis related,COX,Others

>  <Form> (3,644)
Free Base

>  <CAS> (3,644)
1226895-20-0

>  <URL> (3,644)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/04092413262D

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   14.0384    1.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 23  2  0  0  0  0
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 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,645)
6896

>  <Formula> (3,645)
C20H23ClN4O4S

>  <MolWeight> (3,645)
450.93902

>  <Cat> (3,645)
S6722

>  <Name> (3,645)
Seclidemstat (SP-2577)

>  <Synonyms> (3,645)
SP-2577 mesylate

>  <Target> (3,645)
LSD1

>  <Form> (3,645)
Free Base

>  <CAS> (3,645)
1423715-37-0

>  <URL> (3,645)
http://www.selleckchem.com/products/seclidemstat.html

$$$$

csChFnd80/04092413262D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,646)
6897

>  <Formula> (3,646)
C17H15ClN2

>  <MolWeight> (3,646)
282.7674

>  <Cat> (3,646)
S6790

>  <Name> (3,646)
Ellipticine hydrochloride

>  <Synonyms> (3,646)
NSC 71795 hydrochloride, PZE

>  <Target> (3,646)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (3,646)
Hydrochloride

>  <CAS> (3,646)
5081-48-1

>  <URL> (3,646)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0043    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2168    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4292    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,647)
6898

>  <Formula> (3,647)
C16H13ClN2O2

>  <MolWeight> (3,647)
300.73962

>  <Cat> (3,647)
S6797

>  <Name> (3,647)
QX77

>  <Synonyms> (3,647)
N/A

>  <Target> (3,647)
Autophagy

>  <Form> (3,647)
Free Base

>  <CAS> (3,647)
1798331-92-6

>  <URL> (3,647)
http://www.selleckchem.com/products/qx77.html

$$$$

csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4469    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    4.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    5.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2209    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,648)
6899

>  <Formula> (3,648)
C18H14N2O3

>  <MolWeight> (3,648)
306.31536

>  <Cat> (3,648)
S6805

>  <Name> (3,648)
Tyrphostin AG-528

>  <Synonyms> (3,648)
Tyrphostin B66, AG 528

>  <Target> (3,648)
EGFR,HER2

>  <Form> (3,648)
Free Base

>  <CAS> (3,648)
133550-49-9

>  <URL> (3,648)
http://www.selleckchem.com/products/tyrphostin-ag-528.html

$$$$

csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6368    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8480    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9050    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1174    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3298    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
  1 10  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,649)
6900

>  <Formula> (3,649)
C14H13ClN2O4S

>  <MolWeight> (3,649)
340.78202

>  <Cat> (3,649)
S6806

>  <Name> (3,649)
SBI-115

>  <Synonyms> (3,649)
N/A

>  <Target> (3,649)
GPCR19

>  <Form> (3,649)
Free Base

>  <CAS> (3,649)
882366-16-7

>  <URL> (3,649)
http://www.selleckchem.com/products/sbi-115.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 21 22  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,650)
6901

>  <Formula> (3,650)
C20H20N2O2

>  <MolWeight> (3,650)
320.385

>  <Cat> (3,650)
S6815

>  <Name> (3,650)
CDN1163

>  <Synonyms> (3,650)
N/A

>  <Target> (3,650)
ATPase

>  <Form> (3,650)
Free Base

>  <CAS> (3,650)
892711-75-0

>  <URL> (3,650)
http://www.selleckchem.com/products/cdn1163.html

$$$$

csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,651)
6904

>  <Formula> (3,651)
C14H18BrN3O2

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S6833

>  <Name> (3,651)
BCI-121

>  <Synonyms> (3,651)
N/A

>  <Target> (3,651)
SMYD

>  <Form> (3,651)
Free Base

>  <CAS> (3,651)
432529-82-3

>  <URL> (3,651)
http://www.selleckchem.com/products/bcl-121.html

$$$$

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>  <Mol_ID> (3,652)
6905

>  <Formula> (3,652)
C24H26N2O3S

>  <MolWeight> (3,652)
422.53984

>  <Cat> (3,652)
S6836

>  <Name> (3,652)
TH-257

>  <Synonyms> (3,652)
N/A

>  <Target> (3,652)
LIM kinase

>  <Form> (3,652)
Free Base

>  <CAS> (3,652)
2244678-29-1

>  <URL> (3,652)
http://www.selleckchem.com/products/th-257.html

$$$$

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>  <Mol_ID> (3,653)
6906

>  <Formula> (3,653)
C20H19ClN6O2

>  <MolWeight> (3,653)
410.85686

>  <Cat> (3,653)
S6837

>  <Name> (3,653)
R-10015

>  <Synonyms> (3,653)
N/A

>  <Target> (3,653)
LIM kinase

>  <Form> (3,653)
Free Base

>  <CAS> (3,653)
2097938-51-5

>  <URL> (3,653)
http://www.selleckchem.com/products/r-10015.html

$$$$

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>  <Mol_ID> (3,654)
6907

>  <Formula> (3,654)
C20H25ClN4O

>  <MolWeight> (3,654)
372.8917

>  <Cat> (3,654)
S6838

>  <Name> (3,654)
BCTC

>  <Synonyms> (3,654)
N/A

>  <Target> (3,654)
TRP Channel

>  <Form> (3,654)
Free Base

>  <CAS> (3,654)
393514-24-4

>  <URL> (3,654)
http://www.selleckchem.com/products/bctc.html

$$$$

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M  END
>  <Mol_ID> (3,655)
6909

>  <Formula> (3,655)
C23H26FN5O3

>  <MolWeight> (3,655)
439.4826432

>  <Cat> (3,655)
S6843

>  <Name> (3,655)
Vorolanib

>  <Synonyms> (3,655)
X-82,CM082

>  <Target> (3,655)
PDGFR,VEGFR

>  <Form> (3,655)
Free Base

>  <CAS> (3,655)
1013920-15-4

>  <URL> (3,655)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,656)
6910

>  <Formula> (3,656)
C21H15ClF3NO2

>  <MolWeight> (3,656)
405.7975096

>  <Cat> (3,656)
S6844

>  <Name> (3,656)
Zatolmilast (BPN14770)

>  <Synonyms> (3,656)
N/A

>  <Target> (3,656)
PDE

>  <Form> (3,656)
Free Base

>  <CAS> (3,656)
1606974-33-7

>  <URL> (3,656)
http://www.selleckchem.com/products/bpn14770.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,657)
6911

>  <Formula> (3,657)
C10H13FN2O4

>  <MolWeight> (3,657)
244.2196232

>  <Cat> (3,657)
S6848

>  <Name> (3,657)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (3,657)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (3,657)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (3,657)
Free Base

>  <CAS> (3,657)
25526-93-6

>  <URL> (3,657)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,658)
6913

>  <Formula> (3,658)
C24H24N4O5S

>  <MolWeight> (3,658)
480.53616

>  <Cat> (3,658)
S7688

>  <Name> (3,658)
Ki20227

>  <Synonyms> (3,658)
KI-20227

>  <Target> (3,658)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (3,658)
Free Base

>  <CAS> (3,658)
623142-96-1

>  <URL> (3,658)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,659)
6914

>  <Formula> (3,659)
C25H19N5S

>  <MolWeight> (3,659)
421.51686

>  <Cat> (3,659)
S7692

>  <Name> (3,659)
A-83-01

>  <Synonyms> (3,659)
N/A

>  <Target> (3,659)
TGF-beta/Smad

>  <Form> (3,659)
Free Base

>  <CAS> (3,659)
909910-43-6

>  <URL> (3,659)
http://www.selleckchem.com/products/a-83-01.html

$$$$

csChFnd80/04092413262D

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 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 24  1  0  0  0  0
 17 26  1  0  0  0  0
 10 15  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (3,660)
6915

>  <Formula> (3,660)
C18H20N4O4

>  <MolWeight> (3,660)
356.3758

>  <Cat> (3,660)
S7794

>  <Name> (3,660)
JNK Inhibitor VIII

>  <Synonyms> (3,660)
TCS?JNK?6o

>  <Target> (3,660)
JNK

>  <Form> (3,660)
Free Base

>  <CAS> (3,660)
894804-07-0

>  <URL> (3,660)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3071    3.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    5.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,661)
6916

>  <Formula> (3,661)
C24H34O4

>  <MolWeight> (3,661)
386.52436

>  <Cat> (3,661)
S7821

>  <Name> (3,661)
Bufalin

>  <Synonyms> (3,661)
BF

>  <Target> (3,661)
ATPase,Others

>  <Form> (3,661)
Free Base

>  <CAS> (3,661)
465-21-4

>  <URL> (3,661)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1200    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 20 24  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 35 36  2  0  0  0  0
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 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,662)
6917

>  <Formula> (3,662)
C30H28O8

>  <MolWeight> (3,662)
516.53852

>  <Cat> (3,662)
S7862

>  <Name> (3,662)
Rottlerin

>  <Synonyms> (3,662)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (3,662)
PKC

>  <Form> (3,662)
Free Base

>  <CAS> (3,662)
82-08-6

>  <URL> (3,662)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/04092413262D

 41 45  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,663)
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2361493-16-3

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2168525-92-4

>  <URL> (3,668)
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1797406-69-9

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M  END
>  <Mol_ID> (3,670)
7051

>  <Formula> (3,670)
C30H44K2O16S2

>  <MolWeight> (3,670)
802.98736

>  <Cat> (3,670)
S3264

>  <Name> (3,670)
Atractyloside potassium salt

>  <Synonyms> (3,670)
ATR potassium salt

>  <Target> (3,670)
Chloride Channel,Mitochondrial Metabolism

>  <Form> (3,670)
potassium

>  <CAS> (3,670)
102130-43-8

>  <URL> (3,670)
http://www.selleckchem.com/products/atractyloside-potassium-salt.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,671)
8323

>  <Formula> (3,671)
C21H17ClF6N2O2

>  <MolWeight> (3,671)
478.8152992

>  <Cat> (3,671)
E0345

>  <Name> (3,671)
CCG-100602

>  <Synonyms> (3,671)
N/A

>  <Target> (3,671)
Rho

>  <Form> (3,671)
free base

>  <CAS> (3,671)
1207113-88-9

>  <URL> (3,671)
http://www.selleckchem.com/products/ccg-100602.html

$$$$

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>  <Mol_ID> (3,672)
8696

>  <Formula> (3,672)
C35H71NO5

>  <MolWeight> (3,672)
585.94194

>  <Cat> (3,672)
S0002

>  <Name> (3,672)
IAXO-102

>  <Synonyms> (3,672)
N/A

>  <Target> (3,672)
NF-¦ÊB,TLR

>  <Form> (3,672)
Free base

>  <CAS> (3,672)
1115270-63-7

>  <URL> (3,672)
http://www.selleckchem.com/products/iaxo-102.html

$$$$

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1523406-39-4

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783348-36-7

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M  END
>  <Mol_ID> (3,678)
8702

>  <Formula> (3,678)
C29H28ClF3N4O2

>  <MolWeight> (3,678)
557.0064296

>  <Cat> (3,678)
S7739

>  <Name> (3,678)
Telacebec (Q203)

>  <Synonyms> (3,678)
IAP6

>  <Target> (3,678)
Bacterial

>  <Form> (3,678)
Free base

>  <CAS> (3,678)
1334719-95-7

>  <URL> (3,678)
http://www.selleckchem.com/products/telacebec-q203.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,679)
8703

>  <Formula> (3,679)
C36H56O8

>  <MolWeight> (3,679)
616.82504

>  <Cat> (3,679)
S7791

>  <Name> (3,679)
Phorbol 12-myristate 13-acetate (PMA)

>  <Synonyms> (3,679)
12-O-Tetradecanoylphorbol-13-acetate,TPA, Phorbol myristate acetate

>  <Target> (3,679)
PKC,S1P Receptor

>  <Form> (3,679)
Free base

>  <CAS> (3,679)
16561-29-8

>  <URL> (3,679)
http://www.selleckchem.com/products/phorbol-12-myristate-13-acetate.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,680)
8704

>  <Formula> (3,680)
C35H32FN5O4S2

>  <MolWeight> (3,680)
669.7880832

>  <Cat> (3,680)
S7800

>  <Name> (3,680)
A-1155463

>  <Synonyms> (3,680)
N/A

>  <Target> (3,680)
Bcl-2

>  <Form> (3,680)
Free base

>  <CAS> (3,680)
1235034-55-5

>  <URL> (3,680)
http://www.selleckchem.com/products/a-1155463.html

$$$$

csChFnd80/04092413262D

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M  END
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8705

>  <Formula> (3,681)
C38H38N6O3S

>  <MolWeight> (3,681)
658.81172

>  <Cat> (3,681)
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>  <Name> (3,681)
A-1331852

>  <Synonyms> (3,681)
N/A

>  <Target> (3,681)
Bcl-2

>  <Form> (3,681)
Free base

>  <CAS> (3,681)
1430844-80-6

>  <URL> (3,681)
http://www.selleckchem.com/products/a-1331852.html

$$$$

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>  <Mol_ID> (3,682)
8706

>  <Formula> (3,682)
C25H17F3N4O3

>  <MolWeight> (3,682)
478.4226896

>  <Cat> (3,682)
S7926

>  <Name> (3,682)
Lifirafenib (BGB-283)

>  <Synonyms> (3,682)
Beigene-283

>  <Target> (3,682)
EGFR,Raf

>  <Form> (3,682)
Free base

>  <CAS> (3,682)
1446090-79-4

>  <URL> (3,682)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,683)
8707

>  <Formula> (3,683)
C27H42N2O5S

>  <MolWeight> (3,683)
506.69778

>  <Cat> (3,683)
S7930

>  <Name> (3,683)
Ixabepilone (BMS-247550)

>  <Synonyms> (3,683)
Azaepothilone B, BMS-247550, Ixempra, Aza-epothilone B

>  <Target> (3,683)
Microtubule Associated

>  <Form> (3,683)
Free base

>  <CAS> (3,683)
219989-84-1

>  <URL> (3,683)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

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>  <Target> (3,685)
CDK,Wnt/beta-catenin

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Free base

>  <CAS> (3,685)
1661839-45-7

>  <URL> (3,685)
http://www.selleckchem.com/products/cct251545.html

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265129-71-3

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N/A

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Reverse Transcriptase

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>  <CAS> (3,687)
473921-12-9

>  <URL> (3,687)
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M  END
>  <Mol_ID> (3,688)
8712

>  <Formula> (3,688)
C30H30Cl2N4O4

>  <MolWeight> (3,688)
581.4896

>  <Cat> (3,688)
S8059

>  <Name> (3,688)
Nutlin-3a

>  <Synonyms> (3,688)
(-)-Nutlin-3

>  <Target> (3,688)
Apoptosis related,Autophagy,MDM2/MDMX,p53

>  <Form> (3,688)
Free base

>  <CAS> (3,688)
675576-98-4

>  <URL> (3,688)
http://www.selleckchem.com/products/nutlin-3a.html

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>  <Mol_ID> (3,689)
8713

>  <Formula> (3,689)
C35H30N4O4

>  <MolWeight> (3,689)
570.6371

>  <Cat> (3,689)
S8064

>  <Name> (3,689)
Midostaurin (PKC412)

>  <Synonyms> (3,689)
CGP 41251

>  <Target> (3,689)
PKC

>  <Form> (3,689)
Free base

>  <CAS> (3,689)
120685-11-2

>  <URL> (3,689)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,690)
8714

>  <Formula> (3,690)
C28H32Cl2N4O6S2

>  <MolWeight> (3,690)
655.61288

>  <Cat> (3,690)
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>  <Name> (3,690)
GSK1016790A

>  <Synonyms> (3,690)
GSK101

>  <Target> (3,690)
TRP Channel

>  <Form> (3,690)
Free base

>  <CAS> (3,690)
942206-85-1

>  <URL> (3,690)
http://www.selleckchem.com/products/gsk1016790a.html

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M  END
>  <Mol_ID> (3,691)
8715

>  <Formula> (3,691)
C17H28ClNO2

>  <MolWeight> (3,691)
313.86272

>  <Cat> (3,691)
S8114

>  <Name> (3,691)
ICI-118551 Hydrochloride

>  <Synonyms> (3,691)
ICI-118,551

>  <Target> (3,691)
Adrenergic Receptor

>  <Form> (3,691)
Hydrochloride

>  <CAS> (3,691)
72795-01-8

>  <URL> (3,691)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

$$$$

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>  <Mol_ID> (3,692)
8716

>  <Formula> (3,692)
C42H70O11

>  <MolWeight> (3,692)
750.9986

>  <Cat> (3,692)
S8129

>  <Name> (3,692)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (3,692)
Coxistac, Bio-cox, Procoxacin

>  <Target> (3,692)
Wnt/beta-catenin

>  <Form> (3,692)
Free base

>  <CAS> (3,692)
53003-10-4

>  <URL> (3,692)
http://www.selleckchem.com/products/salinomycin.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,693)
8717

>  <Formula> (3,693)
C29H34F3N3O6

>  <MolWeight> (3,693)
577.5919696

>  <Cat> (3,693)
S8220

>  <Name> (3,693)
INCB3344

>  <Target> (3,693)
CCR

>  <Form> (3,693)
Free base

>  <CAS> (3,693)
1262238-11-8

>  <URL> (3,693)
http://www.selleckchem.com/products/incb3344.html

$$$$

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>  <Mol_ID> (3,694)
8718

>  <Formula> (3,694)
C21H18N4OS

>  <MolWeight> (3,694)
374.45882

>  <Cat> (3,694)
S8224

>  <Name> (3,694)
PF-3644022

>  <Synonyms> (3,694)
N/A

>  <Target> (3,694)
MAPKAPK2,TNF-alpha

>  <Form> (3,694)
Free base

>  <CAS> (3,694)
1276121-88-0

>  <URL> (3,694)
http://www.selleckchem.com/products/pf-3644022.html

$$$$

csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
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8719

>  <Formula> (3,695)
C23H25ClF3N5O

>  <MolWeight> (3,695)
479.9257096

>  <Cat> (3,695)
S8264

>  <Name> (3,695)
NVS-PAK1-1

>  <Synonyms> (3,695)
N/A

>  <Target> (3,695)
PAK

>  <Form> (3,695)
Free base

>  <CAS> (3,695)
1783816-74-9

>  <URL> (3,695)
http://www.selleckchem.com/products/nvs-pak1-1.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,696)
8720

>  <Formula> (3,696)
C19H20F3N5O5S2

>  <MolWeight> (3,696)
519.5178096

>  <Cat> (3,696)
S8341

>  <Name> (3,696)
TAK-243 (MLN7243)

>  <Synonyms> (3,696)
N/A

>  <Target> (3,696)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (3,696)
Free base

>  <CAS> (3,696)
1450833-55-2

>  <URL> (3,696)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,697)
8721

>  <Formula> (3,697)
C28H32N4O7S

>  <MolWeight> (3,697)
568.64128

>  <Cat> (3,697)
S8377

>  <Name> (3,697)
ND646

>  <Synonyms> (3,697)
N/A

>  <Target> (3,697)
Acetyl-CoA carboxylase

>  <Form> (3,697)
Free base

>  <CAS> (3,697)
1434639-57-2

>  <URL> (3,697)
http://www.selleckchem.com/products/nd646.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,698)
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>  <MolWeight> (3,698)
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>  <Cat> (3,698)
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>  <Name> (3,698)
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>  <Synonyms> (3,698)
N/A

>  <Target> (3,698)
MAP4K,Wnt/beta-catenin

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Free base

>  <CAS> (3,698)
1792999-26-8

>  <URL> (3,698)
http://www.selleckchem.com/products/ncb-0846.html

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8725

>  <Formula> (3,699)
C27H35N5O2

>  <MolWeight> (3,699)
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>  <Target> (3,699)
CSF-1R

>  <Form> (3,699)
Free base

>  <CAS> (3,699)
1142363-52-7

>  <URL> (3,699)
http://www.selleckchem.com/products/edicotinib.html

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>  <Formula> (3,700)
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>  <MolWeight> (3,700)
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>  <Cat> (3,700)
S8531

>  <Name> (3,700)
Zimlovisertib (PF-06650833)

>  <Synonyms> (3,700)
N/A

>  <Target> (3,700)
IRAK

>  <Form> (3,700)
Free base

>  <CAS> (3,700)
1817626-54-2

>  <URL> (3,700)
http://www.selleckchem.com/products/pf-06650833.html

$$$$

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>  <Formula> (3,701)
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>  <MolWeight> (3,701)
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>  <Cat> (3,701)
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>  <Name> (3,701)
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>  <Synonyms> (3,701)
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>  <Target> (3,701)
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>  <Form> (3,701)
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>  <CAS> (3,701)
303149-14-6

>  <URL> (3,701)
http://www.selleckchem.com/products/ht-2157.html

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Ingliforib

>  <Synonyms> (3,702)
CP 368296

>  <Target> (3,702)
Phosphorylase

>  <Form> (3,702)
Free base

>  <CAS> (3,702)
186392-65-4

>  <URL> (3,702)
http://www.selleckchem.com/products/ingliforib.html

$$$$

csChFnd80/04092413262D

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8731

>  <Formula> (3,703)
C15H14ClF3N4O2

>  <MolWeight> (3,703)
374.7454696

>  <Cat> (3,703)
S0036

>  <Name> (3,703)
PF-06869206

>  <Synonyms> (3,703)
N/A

>  <Target> (3,703)
Sodium Channel

>  <Form> (3,703)
Free base

>  <CAS> (3,703)
2227425-05-8

>  <URL> (3,703)
http://www.selleckchem.com/products/pf-06869206.html

$$$$

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>  <Mol_ID> (3,704)
8732

>  <Formula> (3,704)
C27H22ClN3O4

>  <MolWeight> (3,704)
487.93428

>  <Cat> (3,704)
S0037

>  <Name> (3,704)
Nidufexor (LMB-763)

>  <Synonyms> (3,704)
N/A

>  <Target> (3,704)
FXR

>  <Form> (3,704)
Free base

>  <CAS> (3,704)
1773489-72-7

>  <URL> (3,704)
http://www.selleckchem.com/products/nidufexor-lmb-763.html

$$$$

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8733

>  <Formula> (3,705)
C17H17F3N2O3S

>  <MolWeight> (3,705)
386.3886896

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S0038

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AB-423

>  <Synonyms> (3,705)
N/A

>  <Target> (3,705)
HBV

>  <Form> (3,705)
Free base

>  <CAS> (3,705)
1572510-80-5

>  <URL> (3,705)
http://www.selleckchem.com/products/ab-423.html

$$$$

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>  <Synonyms> (3,706)
N/A

>  <Target> (3,706)
PI4K

>  <Form> (3,706)
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>  <CAS> (3,706)
1616413-96-7

>  <URL> (3,706)
http://www.selleckchem.com/products/ucb9608.html

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M  END
>  <Mol_ID> (3,707)
8735

>  <Formula> (3,707)
C26H27ClN4O2

>  <MolWeight> (3,707)
462.97118

>  <Cat> (3,707)
S0053

>  <Name> (3,707)
CAY10593 (VU0155069)

>  <Synonyms> (3,707)
N/A

>  <Target> (3,707)
P2 Receptor,Phospholipase (e.g. PLA)

>  <Form> (3,707)
Free base

>  <CAS> (3,707)
1130067-06-9

>  <URL> (3,707)
http://www.selleckchem.com/products/cay10593-vu0155069.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,708)
8736

>  <Formula> (3,708)
C23H36N6S

>  <MolWeight> (3,708)
428.63714

>  <Cat> (3,708)
S0054

>  <Name> (3,708)
D-I03

>  <Synonyms> (3,708)
N/A

>  <Target> (3,708)
DNA/RNA Synthesis

>  <Form> (3,708)
Free base

>  <CAS> (3,708)
688342-78-1

>  <URL> (3,708)
http://www.selleckchem.com/products/d-i03.html

$$$$

csChFnd80/04092413262D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,709)
8737

>  <Formula> (3,709)
C47H57ClFN7O8S

>  <MolWeight> (3,709)
934.5139832

>  <Cat> (3,709)
S0070

>  <Name> (3,709)
Gefitinib-based PROTAC 3

>  <Synonyms> (3,709)
N/A

>  <Target> (3,709)
EGFR,PROTAC

>  <Form> (3,709)
Free base

>  <CAS> (3,709)
2230821-27-7

>  <URL> (3,709)
http://www.selleckchem.com/products/gefitinib-based-protac-3.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,710)
8738

>  <Formula> (3,710)
C16H17N5O5

>  <MolWeight> (3,710)
359.33668

>  <Cat> (3,710)
S0078

>  <Name> (3,710)
1V209 (TLR7 agonist T7)

>  <Synonyms> (3,710)
T7

>  <Target> (3,710)
TLR

>  <Form> (3,710)
Free base

>  <CAS> (3,710)
1062444-54-5

>  <URL> (3,710)
http://www.selleckchem.com/products/1v209-tlr7-agonist-t7.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,711)
8740

>  <Formula> (3,711)
C24H27N3O7S

>  <MolWeight> (3,711)
501.55208

>  <Cat> (3,711)
S0099

>  <Name> (3,711)
Asapiprant

>  <Synonyms> (3,711)
S-555739

>  <Target> (3,711)
Prostaglandin Receptor

>  <Form> (3,711)
Free base

>  <CAS> (3,711)
932372-01-5

>  <URL> (3,711)
http://www.selleckchem.com/products/asapiprant.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,712)
8741

>  <Formula> (3,712)
C16H23N7O2

>  <MolWeight> (3,712)
345.39952

>  <Cat> (3,712)
S0113

>  <Name> (3,712)
Eptapirone

>  <Synonyms> (3,712)
F 11440

>  <Target> (3,712)
5-HT Receptor

>  <Form> (3,712)
Free base

>  <CAS> (3,712)
179756-58-2

>  <URL> (3,712)
http://www.selleckchem.com/products/eptapirone.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,713)
8742

>  <Formula> (3,713)
C22H14Cl2N4O

>  <MolWeight> (3,713)
421.27876

>  <Cat> (3,713)
S0139

>  <Name> (3,713)
MD2-TLR4-IN-1

>  <Synonyms> (3,713)
N/A

>  <Target> (3,713)
Interleukins,TLR,TNF-alpha

>  <Form> (3,713)
Free base

>  <CAS> (3,713)
2249801-12-3

>  <URL> (3,713)
http://www.selleckchem.com/products/md2-tlr4-in-1.html

$$$$

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1628614-50-5

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1628332-52-4

>  <URL> (3,715)
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1313613-09-0

>  <URL> (3,716)
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1534358-79-6

>  <URL> (3,717)
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 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
  3 27  1  1  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (3,718)
8749

>  <Formula> (3,718)
C22H28FNO3

>  <MolWeight> (3,718)
373.4610232

>  <Cat> (3,718)
S0313

>  <Name> (3,718)
Volinanserin

>  <Synonyms> (3,718)
Volinanserin Hydrochloride Salt, MDL100907, M 100907, MDL-100,907

>  <Target> (3,718)
5-HT Receptor

>  <Form> (3,718)
Free base

>  <CAS> (3,718)
139290-65-6

>  <URL> (3,718)
http://www.selleckchem.com/products/volinanserin.html

$$$$

csChFnd80/04092413262D

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 23 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,719)
8751

>  <Formula> (3,719)
C22H20ClF3N4O3S

>  <MolWeight> (3,719)
512.9324096

>  <Cat> (3,719)
S0345

>  <Name> (3,719)
Smurf1-IN-A01

>  <Synonyms> (3,719)
A01, SMURF1 inhibitor A01

>  <Target> (3,719)
E3 Ligase 

>  <Form> (3,719)
Free base

>  <CAS> (3,719)
1007647-73-5

>  <URL> (3,719)
http://www.selleckchem.com/products/smurf1-in-a01.html

$$$$

csChFnd80/04092413262D

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   13.3371    4.9251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,720)
8752

>  <Formula> (3,720)
C30H29F2N5O5S

>  <MolWeight> (3,720)
609.6435664

>  <Cat> (3,720)
S0356

>  <Name> (3,720)
Pulrodemstat (CC-90011) besylate

>  <Synonyms> (3,720)
LSD1-IN-7 benzenesulfonate

>  <Target> (3,720)
Histone Demethylase,LSD1

>  <Form> (3,720)
Besylate

>  <CAS> (3,720)
2097523-60-7

>  <URL> (3,720)
http://www.selleckchem.com/products/cc-90011.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,721)
8754

>  <Formula> (3,721)
C21H18FNO7S

>  <MolWeight> (3,721)
447.4335232

>  <Cat> (3,721)
S0400

>  <Name> (3,721)
KAN0438757

>  <Synonyms> (3,721)
N/A

>  <Target> (3,721)
PFKFB

>  <Form> (3,721)
Free base

>  <CAS> (3,721)
1451255-59-6

>  <URL> (3,721)
http://www.selleckchem.com/products/kan0438757.html

$$$$

csChFnd80/04092413262D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,722)
8755

>  <Formula> (3,722)
C28H27Cl2N3O4

>  <MolWeight> (3,722)
540.43768

>  <Cat> (3,722)
S0403

>  <Name> (3,722)
LY2562175

>  <Synonyms> (3,722)
N/A

>  <Target> (3,722)
FXR

>  <Form> (3,722)
Free base

>  <CAS> (3,722)
1103500-20-4

>  <URL> (3,722)
http://www.selleckchem.com/products/ly2562175.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,723)
8756

>  <Formula> (3,723)
C33H33FO6

>  <MolWeight> (3,723)
544.6099232

>  <Cat> (3,723)
S0428

>  <Name> (3,723)
Etalocib

>  <Synonyms> (3,723)
LY293111, VML295

>  <Target> (3,723)
LTR

>  <Form> (3,723)
Free base

>  <CAS> (3,723)
161172-51-6

>  <URL> (3,723)
http://www.selleckchem.com/products/ly-293111.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,724)
8757

>  <Formula> (3,724)
C21H18ClFN4O4

>  <MolWeight> (3,724)
444.8434232

>  <Cat> (3,724)
S0437

>  <Name> (3,724)
SAR-20347

>  <Synonyms> (3,724)
N/A

>  <Target> (3,724)
IFN,Interleukins,JAK

>  <Form> (3,724)
Free base

>  <CAS> (3,724)
1450881-55-6

>  <URL> (3,724)
http://www.selleckchem.com/products/sar-20347.html

$$$$

csChFnd80/04092413262D

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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,725)
8758

>  <Formula> (3,725)
C17H19Cl2NO

>  <MolWeight> (3,725)
324.24486

>  <Cat> (3,725)
S0476

>  <Name> (3,725)
SCH-23390 hydrochloride

>  <Synonyms> (3,725)
R-(+)-SCH-23390 hydrochloride, SCH-23390 HCl

>  <Target> (3,725)
5-HT Receptor,Dopamine Receptor,Potassium Channel

>  <Form> (3,725)
Hydrochloride

>  <CAS> (3,725)
125941-87-9

>  <URL> (3,725)
http://www.selleckchem.com/products/sch23390.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,726)
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S0479

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ZK824859

>  <Synonyms> (3,726)
N/A

>  <Target> (3,726)
Serine Protease

>  <Form> (3,726)
Free base

>  <CAS> (3,726)
2254001-81-3

>  <URL> (3,726)
http://www.selleckchem.com/products/zk824859.html

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>  <Formula> (3,727)
C21H18N4O2

>  <MolWeight> (3,727)
358.39322

>  <Cat> (3,727)
S0491

>  <Name> (3,727)
Manogepix (E1210)

>  <Synonyms> (3,727)
MGX, APX001A

>  <Target> (3,727)
Fungal

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Free base

>  <CAS> (3,727)
936339-60-5

>  <URL> (3,727)
http://www.selleckchem.com/products/e1210.html

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>  <Formula> (3,728)
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>  <MolWeight> (3,728)
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>  <Cat> (3,728)
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>  <Synonyms> (3,728)
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>  <Target> (3,728)
c-Kit,PDGFR,VEGFR

>  <Form> (3,728)
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>  <CAS> (3,728)
627908-92-3

>  <URL> (3,728)
http://www.selleckchem.com/products/su14813.html

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M  END
>  <Mol_ID> (3,729)
8762

>  <Formula> (3,729)
C55H80N20O18S4

>  <MolWeight> (3,729)
1437.6069

>  <Cat> (3,729)
S0702

>  <Name> (3,729)
¦Á-Conotoxin GI

>  <Target> (3,729)
AChR

>  <Form> (3,729)
Free base

>  <CAS> (3,729)
76862-65-2

>  <URL> (3,729)
http://www.selleckchem.com/products/alpha-conotoxin-gi.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,730)
8763

>  <Formula> (3,730)
C28H36N4O6S2

>  <MolWeight> (3,730)
588.73864

>  <Cat> (3,730)
S0733

>  <Name> (3,730)
Tegatrabetan (BC-2059)

>  <Synonyms> (3,730)
N/A

>  <Target> (3,730)
Wnt/beta-catenin

>  <Form> (3,730)
Free base

>  <CAS> (3,730)
1227637-23-1

>  <URL> (3,730)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,731)
8764

>  <Formula> (3,731)
C26H38N8O3

>  <MolWeight> (3,731)
510.63172

>  <Cat> (3,731)
S0791

>  <Name> (3,731)
eCF506

>  <Synonyms> (3,731)
N/A

>  <Target> (3,731)
Src

>  <Form> (3,731)
Free base

>  <CAS> (3,731)
1914078-41-3

>  <URL> (3,731)
http://www.selleckchem.com/products/ecf506.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,732)
8766

>  <Formula> (3,732)
C26H23BrFN7O3

>  <MolWeight> (3,732)
580.4083232

>  <Cat> (3,732)
S0803

>  <Name> (3,732)
Danicopan (ACH-4471)

>  <Synonyms> (3,732)
ACH-0144471, ACH-CFDIS, ALXN 2040

>  <Target> (3,732)
Complement System

>  <Form> (3,732)
Free base

>  <CAS> (3,732)
1903768-17-1

>  <URL> (3,732)
http://www.selleckchem.com/products/danicopan.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,733)
8767

>  <Formula> (3,733)
C24H20N4O3S

>  <MolWeight> (3,733)
444.5056

>  <Cat> (3,733)
S0816

>  <Name> (3,733)
Brr2 Inhibitor C9

>  <Synonyms> (3,733)
Brr2 Inhibitor 9

>  <Target> (3,733)
DNA/RNA Synthesis

>  <Form> (3,733)
Free base

>  <CAS> (3,733)
2104030-82-0

>  <URL> (3,733)
http://www.selleckchem.com/products/brr2-inhibitor-c9.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,734)
8768

>  <Formula> (3,734)
C22H23ClFN3O2S

>  <MolWeight> (3,734)
447.9533232

>  <Cat> (3,734)
S0825

>  <Name> (3,734)
MDR-652

>  <Synonyms> (3,734)
N/A

>  <Target> (3,734)
TRP Channel

>  <Form> (3,734)
Free base

>  <CAS> (3,734)
1933528-96-1

>  <URL> (3,734)
http://www.selleckchem.com/products/mdr-652.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,735)
8769

>  <Formula> (3,735)
C17H14F2N4O2

>  <MolWeight> (3,735)
344.3154664

>  <Cat> (3,735)
S0842

>  <Name> (3,735)
SP-13786

>  <Synonyms> (3,735)
UAMC-1110

>  <Target> (3,735)
PREP

>  <Form> (3,735)
Free base

>  <CAS> (3,735)
1448440-52-5

>  <URL> (3,735)
http://www.selleckchem.com/products/sp-13786.html

$$$$

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    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    3.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    7.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
  8 27  1  6  0  0  0
  7 28  1  6  0  0  0
M  END
>  <Mol_ID> (3,736)
8770

>  <Formula> (3,736)
C21H18BrNO3

>  <MolWeight> (3,736)
412.27652

>  <Cat> (3,736)
S0851

>  <Name> (3,736)
G-1

>  <Synonyms> (3,736)
LNS 8801

>  <Target> (3,736)
Estrogen/progestogen Receptor,GPR

>  <Form> (3,736)
Free base

>  <CAS> (3,736)
881639-98-1

>  <URL> (3,736)
http://www.selleckchem.com/products/g-1.html

$$$$

csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6375    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6375    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  2  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  1  0  0  0
 11 25  1  1  0  0  0
  1 10  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 26  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
  2 33  1  6  0  0  0
M  END
>  <Mol_ID> (3,737)
8771

>  <Formula> (3,737)
C21H36N4O8

>  <MolWeight> (3,737)
472.53254

>  <Cat> (3,737)
S0861

>  <Name> (3,737)
Laninamivir Octanoate

>  <Synonyms> (3,737)
CS-8958, R-118958, Inavir, LANI

>  <Target> (3,737)
Influenza Virus,Neuraminidase

>  <Form> (3,737)
Free base

>  <CAS> (3,737)
203120-46-1

>  <URL> (3,737)
http://www.selleckchem.com/products/laninamivir-octanoate.html

$$$$

csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.9122    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    5.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9746    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 13  1  0  0  0  0
 10 12  1  0  0  0  0
  2 10  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 17 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 27  1  0  0  0  0
 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 20 31  1  0  0  0  0
  4 18  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 33  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,738)
8772

>  <Formula> (3,738)
C27H34N6O5

>  <MolWeight> (3,738)
522.59606

>  <Cat> (3,738)
S0862

>  <Name> (3,738)
L-765314

>  <Synonyms> (3,738)
N/A

>  <Target> (3,738)
Adrenergic Receptor

>  <Form> (3,738)
Free base

>  <CAS> (3,738)
189349-50-6

>  <URL> (3,738)
http://www.selleckchem.com/products/l-765314.html

$$$$

csChFnd80/04092413262D

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    8.4833    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4833    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9109    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,739)
8773

>  <Formula> (3,739)
C29H31ClFN5O5

>  <MolWeight> (3,739)
584.0383432

>  <Cat> (3,739)
S0872

>  <Name> (3,739)
ASTX-029

>  <Synonyms> (3,739)
N/A

>  <Target> (3,739)
ERK

>  <Form> (3,739)
Free base

>  <CAS> (3,739)
2095719-92-7

>  <URL> (3,739)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,740)
8774

>  <Formula> (3,740)
C17H10F3N5O3S

>  <MolWeight> (3,740)
421.3532096

>  <Cat> (3,740)
S0878

>  <Name> (3,740)
AT-001

>  <Synonyms> (3,740)
Aldose reductase-IN-1

>  <Target> (3,740)
Aldose Reductase

>  <Form> (3,740)
Free base

>  <CAS> (3,740)
1355612-71-3

>  <URL> (3,740)
http://www.selleckchem.com/products/at-001.html

$$$$

csChFnd80/04092413262D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,741)
8775

>  <Formula> (3,741)
C27H29N5O

>  <MolWeight> (3,741)
439.55206

>  <Cat> (3,741)
S1034

>  <Name> (3,741)
NVP-AEW541

>  <Synonyms> (3,741)
AEW541

>  <Target> (3,741)
IGF-1R

>  <Form> (3,741)
Free base

>  <CAS> (3,741)
475489-16-8

>  <URL> (3,741)
http://www.selleckchem.com/products/NVP-AEW541.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,742)
8776

>  <Formula> (3,742)
C19H20N4O3S2

>  <MolWeight> (3,742)
416.5171

>  <Cat> (3,742)
S1203

>  <Name> (3,742)
T16Ainh-A01

>  <Synonyms> (3,742)
N/A

>  <Target> (3,742)
Chloride Channel

>  <Form> (3,742)
Free base

>  <CAS> (3,742)
552309-42-9

>  <URL> (3,742)
http://www.selleckchem.com/products/t16ainh-a01.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,743)
8777

>  <Formula> (3,743)
C7H15Cl2N2O2P

>  <MolWeight> (3,743)
261.085961

>  <Cat> (3,743)
S1217

>  <Name> (3,743)
Cyclophosphamide

>  <Synonyms> (3,743)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (3,743)
DNA/RNA Synthesis

>  <Form> (3,743)
Free base

>  <CAS> (3,743)
50-18-0

>  <URL> (3,743)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,744)
8778

>  <Formula> (3,744)
C21H30N2O6

>  <MolWeight> (3,744)
406.4727

>  <Cat> (3,744)
S1522

>  <Name> (3,744)
Tosedostat (CHR2797)

>  <Target> (3,744)
Aminopeptidase

>  <Form> (3,744)
Free base

>  <CAS> (3,744)
238750-77-1

>  <URL> (3,744)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

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8779

>  <Formula> (3,745)
C22H20F5N3O3

>  <MolWeight> (3,745)
469.404516

>  <Cat> (3,745)
S1575

>  <Name> (3,745)
RO4929097

>  <Synonyms> (3,745)
RG-4733

>  <Target> (3,745)
Beta Amyloid,Notch,Secretase

>  <Form> (3,745)
Free base

>  <CAS> (3,745)
847925-91-1

>  <URL> (3,745)
http://www.selleckchem.com/products/RO4929097.html

$$$$

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>  <Mol_ID> (3,746)
8781

>  <Formula> (3,746)
C32H44F3N5O7

>  <MolWeight> (3,746)
667.7162696

>  <Cat> (3,746)
S2004

>  <Name> (3,746)
Vicriviroc Malate

>  <Synonyms> (3,746)
SCH 417690 (SCH-D) Malate

>  <Target> (3,746)
CCR

>  <Form> (3,746)
Malate

>  <CAS> (3,746)
541503-81-5

>  <URL> (3,746)
http://www.selleckchem.com/products/Vicriviroc-Malate.html

$$$$

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M  END
>  <Mol_ID> (3,747)
8782

>  <Formula> (3,747)
C26H22FN7O

>  <MolWeight> (3,747)
467.4975832

>  <Cat> (3,747)
S2211

>  <Name> (3,747)
AG-13958

>  <Synonyms> (3,747)
AG-013958

>  <Target> (3,747)
VEGFR

>  <Form> (3,747)
Free base

>  <CAS> (3,747)
319460-94-1

>  <URL> (3,747)
http://www.selleckchem.com/products/ag-13958.html

$$$$

csChFnd80/04092413262D

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 49 50  1  0  0  0  0
 41 51  2  0  0  0  0
 48 52  2  0  0  0  0
 22 26  1  6  0  0  0
 20 19  1  6  0  0  0
M  END
>  <Mol_ID> (3,748)
8783

>  <Formula> (3,748)
C41H43N3O7S

>  <MolWeight> (3,748)
721.86102

>  <Cat> (3,748)
S2239

>  <Name> (3,748)
Tubacin

>  <Synonyms> (3,748)
N/A

>  <Target> (3,748)
Antiviral,DNA/RNA Synthesis,HDAC

>  <Form> (3,748)
Free base

>  <CAS> (3,748)
537049-40-4

>  <URL> (3,748)
http://www.selleckchem.com/products/Tubacin.html

$$$$

csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.0056    5.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7573    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
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  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
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  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
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  6  8  2  0  0  0  0
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M  END
>  <Mol_ID> (3,749)
8785

>  <Formula> (3,749)
C20H17N3O4

>  <MolWeight> (3,749)
363.36668

>  <Cat> (3,749)
S2653

>  <Name> (3,749)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (3,749)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (3,749)
Topoisomerase

>  <Form> (3,749)
Free base

>  <CAS> (3,749)
91421-43-1

>  <URL> (3,749)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/04092413262D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 21 25  2  0  0  0  0
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 28 32  1  0  0  0  0
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M  END
>  <Mol_ID> (3,750)
8786

>  <Formula> (3,750)
C27H28ClFN6O

>  <MolWeight> (3,750)
507.0022232

>  <Cat> (3,750)
S2733

>  <Name> (3,750)
AV-412 free base

>  <Synonyms> (3,750)
MP-412 free base

>  <Target> (3,750)
EGFR

>  <Form> (3,750)
Free base

>  <CAS> (3,750)
451492-95-8

>  <URL> (3,750)
http://www.selleckchem.com/products/av-412-free-base.html

$$$$

csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,751)
8787

>  <Formula> (3,751)
C23H24O8

>  <MolWeight> (3,751)
428.43186

>  <Cat> (3,751)
S2758

>  <Name> (3,751)
Wortmannin (KY 12420)

>  <Synonyms> (3,751)
SL-2052, BRN 0067676, NSC 627609

>  <Target> (3,751)
ATM/ATR,Autophagy,Autophagy,DNA-PK,PI3K,PLK

>  <Form> (3,751)
Free base

>  <CAS> (3,751)
19545-26-7

>  <URL> (3,751)
http://www.selleckchem.com/products/wortmannin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,752)
8788

>  <Formula> (3,752)
C27H21ClFN3O2

>  <MolWeight> (3,752)
473.9259432

>  <Cat> (3,752)
S2815

>  <Name> (3,752)
Lixivaptan (VPA-985)

>  <Synonyms> (3,752)
CRTX 080, WAY VPA 985

>  <Target> (3,752)
Vasopressin Receptor

>  <Form> (3,752)
Free base

>  <CAS> (3,752)
168079-32-1

>  <URL> (3,752)
http://www.selleckchem.com/products/lixivaptan.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,753)
8789

>  <Formula> (3,753)
C23H28ClNO4

>  <MolWeight> (3,753)
417.92572

>  <Cat> (3,753)
S2846

>  <Name> (3,753)
ML359

>  <Synonyms> (3,753)
N/A

>  <Target> (3,753)
PDI

>  <Form> (3,753)
Free base

>  <CAS> (3,753)
1069858-99-6

>  <URL> (3,753)
http://www.selleckchem.com/products/ml359.html

$$$$

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>  <Mol_ID> (3,754)
8790

>  <Formula> (3,754)
C17H13F3N4O2

>  <MolWeight> (3,754)
362.3059296

>  <Cat> (3,754)
S2979

>  <Name> (3,754)
CU-T12-9

>  <Synonyms> (3,754)
N/A

>  <Target> (3,754)
Interleukins,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (3,754)
Free base

>  <CAS> (3,754)
1821387-73-8

>  <URL> (3,754)
http://www.selleckchem.com/products/cu-t12-9.html

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    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   11.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9066    9.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
>  <Mol_ID> (3,755)
8791

>  <Formula> (3,755)
C24H36N4O6S2

>  <MolWeight> (3,755)
540.69584

>  <Cat> (3,755)
S3020

>  <Name> (3,755)
Romidepsin

>  <Synonyms> (3,755)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (3,755)
Apoptosis related,HDAC

>  <Form> (3,755)
Free base

>  <CAS> (3,755)
128517-07-7

>  <URL> (3,755)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.4835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3413    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2781    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    8.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (3,756)
8793

>  <Formula> (3,756)
C17H14FN3O2

>  <MolWeight> (3,756)
311.3103632

>  <Cat> (3,756)
S3376

>  <Name> (3,756)
RBPJ Inhibitor-1 (RIN1)

>  <Synonyms> (3,756)
N/A

>  <Target> (3,756)
Notch

>  <Form> (3,756)
Free base

>  <CAS> (3,756)
2682114-39-0

>  <URL> (3,756)
http://www.selleckchem.com/products/rin1.html

$$$$

csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6737    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5737    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8761    3.8231    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,757)
8794

>  <Formula> (3,757)
C25H14F7N5

>  <MolWeight> (3,757)
517.4009824

>  <Cat> (3,757)
S3395

>  <Name> (3,757)
Tegobuvir

>  <Synonyms> (3,757)
TGV, GS 333126, GS-9190

>  <Target> (3,757)
HCV Protease

>  <Form> (3,757)
Free base

>  <CAS> (3,757)
1000787-75-6

>  <URL> (3,757)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2747    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,758)
8795

>  <Formula> (3,758)
C20H24Cl2N2

>  <MolWeight> (3,758)
363.32396

>  <Cat> (3,758)
S3400

>  <Name> (3,758)
NEDD8 inhibitor M22

>  <Synonyms> (3,758)
NAE-IN-M22

>  <Target> (3,758)
E1 Activating

>  <Form> (3,758)
Free base

>  <CAS> (3,758)
864420-54-2

>  <URL> (3,758)
http://www.selleckchem.com/products/nedd8-inhibitor-m22.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.8745    6.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    7.7516    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9491    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5334    8.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4232    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1449    6.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0050    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535    9.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    8.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    7.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542    9.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318   11.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684    6.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,759)
8796

>  <Formula> (3,759)
C20H21F2N3O2S

>  <MolWeight> (3,759)
405.4614464

>  <Cat> (3,759)
S3412

>  <Name> (3,759)
CYM50308

>  <Synonyms> (3,759)
ML248

>  <Target> (3,759)
S1P Receptor

>  <Form> (3,759)
Free base

>  <CAS> (3,759)
1345858-76-5

>  <URL> (3,759)
http://www.selleckchem.com/products/ml248.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,760)
8797

>  <Formula> (3,760)
C22H32O2

>  <MolWeight> (3,760)
328.48828

>  <Cat> (3,760)
S3486

>  <Name> (3,760)
AQX-016A

>  <Synonyms> (3,760)
N/A

>  <Target> (3,760)
SHIP

>  <Form> (3,760)
Free base

>  <CAS> (3,760)
849669-54-1

>  <URL> (3,760)
http://www.selleckchem.com/products/aqx-016a.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,761)
8798

>  <Formula> (3,761)
C32H42F3N5O6

>  <MolWeight> (3,761)
649.7009896

>  <Cat> (3,761)
S3494

>  <Name> (3,761)
Vicriviroc maleate

>  <Synonyms> (3,761)
SCH-417690 maleate, SCH-D maleate

>  <Target> (3,761)
CCR,HIV Protease

>  <Form> (3,761)
Maleate

>  <CAS> (3,761)
599179-03-0

>  <URL> (3,761)
http://www.selleckchem.com/products/vicriviroc-maleate.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,762)
8800

>  <Formula> (3,762)
C25H36Cl2N4O2

>  <MolWeight> (3,762)
495.48494

>  <Cat> (3,762)
S3520

>  <Name> (3,762)
AZ10606120 dihydrochloride

>  <Synonyms> (3,762)
AZ10606120 2HCl

>  <Target> (3,762)
P2 Receptor

>  <Form> (3,762)
Dihydrochloride

>  <CAS> (3,762)
607378-18-7

>  <URL> (3,762)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,763)
8801

>  <Formula> (3,763)
C16H19N5O

>  <MolWeight> (3,763)
297.35496

>  <Cat> (3,763)
S3522

>  <Name> (3,763)
2OH-BNPP1

>  <Synonyms> (3,763)
N/A

>  <Target> (3,763)
Serine/threonin kinase

>  <Form> (3,763)
Free base

>  <CAS> (3,763)
833481-73-5

>  <URL> (3,763)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

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M  END
>  <Mol_ID> (3,764)
8802

>  <Formula> (3,764)
C23H27FN6O3

>  <MolWeight> (3,764)
454.4972832

>  <Cat> (3,764)
S3523

>  <Name> (3,764)
AZD7507

>  <Target> (3,764)
CSF-1R

>  <Form> (3,764)
Free base

>  <CAS> (3,764)
1041852-85-0

>  <URL> (3,764)
http://www.selleckchem.com/products/azd7507.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,765)
8803

>  <Formula> (3,765)
C24H24N4O

>  <MolWeight> (3,765)
384.47356

>  <Cat> (3,765)
S3576

>  <Name> (3,765)
TVB-3166

>  <Synonyms> (3,765)
N/A

>  <Target> (3,765)
Apoptosis related,Fatty Acid Synthase

>  <Form> (3,765)
Free base

>  <CAS> (3,765)
1533438-83-3

>  <URL> (3,765)
http://www.selleckchem.com/products/tvb-3166.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,766)
8804

>  <Formula> (3,766)
C20H20N4O3

>  <MolWeight> (3,766)
364.3978

>  <Cat> (3,766)
S3585

>  <Name> (3,766)
Z433927330

>  <Synonyms> (3,766)
N/A

>  <Target> (3,766)
Aquaporin

>  <Form> (3,766)
Free base

>  <CAS> (3,766)
1005883-72-6

>  <URL> (3,766)
http://www.selleckchem.com/products/z433927330.html

$$$$

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N/A

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GOT

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Free base

>  <CAS> (3,767)
882256-55-5

>  <URL> (3,767)
http://www.selleckchem.com/products/igot1-01.html

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SCD

>  <Form> (3,768)
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>  <CAS> (3,768)
1018674-83-3

>  <URL> (3,768)
http://www.selleckchem.com/products/cvt-11127.html

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S5773

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>  <Synonyms> (3,769)
N/A

>  <Target> (3,769)
Potassium Channel

>  <Form> (3,769)
Free base

>  <CAS> (3,769)
448895-37-2

>  <URL> (3,769)
http://www.selleckchem.com/products/ns1643.html

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>  <Formula> (3,770)
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>  <MolWeight> (3,770)
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>  <Cat> (3,770)
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>  <Synonyms> (3,770)
N/A

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Mitochondrial Metabolism

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>  <CAS> (3,770)
792957-74-5

>  <URL> (3,770)
http://www.selleckchem.com/products/er-000444793.html

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 30 23  1  0  0  0  0
 25 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,771)
8816

>  <Formula> (3,771)
C28H30N4O5

>  <MolWeight> (3,771)
502.5616

>  <Cat> (3,771)
S6145

>  <Name> (3,771)
PF-05221304

>  <Synonyms> (3,771)
NSC 170984, R 6238, STAT5 Inhibitor III

>  <Target> (3,771)
Acetyl-CoA carboxylase

>  <Form> (3,771)
Free base

>  <CAS> (3,771)
1370448-25-1

>  <URL> (3,771)
http://www.selleckchem.com/products/pf-05221304.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,772)
8817

>  <Formula> (3,772)
C19H22N4S

>  <MolWeight> (3,772)
338.46978

>  <Cat> (3,772)
S6248

>  <Name> (3,772)
Fasnall

>  <Synonyms> (3,772)
N/A

>  <Target> (3,772)
Fatty Acid Synthase

>  <Form> (3,772)
Free base

>  <CAS> (3,772)
929978-58-5

>  <URL> (3,772)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,773)
8818

>  <Formula> (3,773)
C18H19N7O2

>  <MolWeight> (3,773)
365.38916

>  <Cat> (3,773)
S6385

>  <Name> (3,773)
Prexasertib (LY2606368)

>  <Synonyms> (3,773)
ACR 368

>  <Target> (3,773)
Chk,S6 Kinase

>  <Form> (3,773)
Free base

>  <CAS> (3,773)
1234015-52-1

>  <URL> (3,773)
http://www.selleckchem.com/products/prexasertib-ly2606368.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,774)
8819

>  <Formula> (3,774)
C20H23F3N4O3S

>  <MolWeight> (3,774)
456.4818296

>  <Cat> (3,774)
S6549

>  <Name> (3,774)
PBTZ169

>  <Synonyms> (3,774)
macozinone

>  <Target> (3,774)
Antibiotics,Bacterial

>  <Form> (3,774)
Free base

>  <CAS> (3,774)
1377239-83-2

>  <URL> (3,774)
http://www.selleckchem.com/products/pbtz169.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,775)
8820

>  <Formula> (3,775)
C17H15Cl3N4

>  <MolWeight> (3,775)
381.6868

>  <Cat> (3,775)
S6594

>  <Name> (3,775)
Liarozole dihydrochloride

>  <Target> (3,775)
P450 (e.g. CYP17)

>  <Form> (3,775)
Dihydrochloride

>  <CAS> (3,775)
1883548-96-6

>  <URL> (3,775)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/04092413262D

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>  <CAS> (3,776)
1813527-81-9

>  <URL> (3,776)
http://www.selleckchem.com/products/ccg215022.html

$$$$

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>  <CAS> (3,777)
1699717-32-2

>  <URL> (3,777)
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M  END
>  <Mol_ID> (3,778)
8823

>  <Formula> (3,778)
C68H105N11O15

>  <MolWeight> (3,778)
1316.626

>  <Cat> (3,778)
S6661

>  <Name> (3,778)
VcMMAE

>  <Synonyms> (3,778)
mc-vc-PAB-MMAE

>  <Target> (3,778)
Microtubule Associated

>  <Form> (3,778)
Free base

>  <CAS> (3,778)
646502-53-6

>  <URL> (3,778)
http://www.selleckchem.com/products/vcmmae.html

$$$$

csChFnd80/04092413262D

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1301214-47-0

>  <URL> (3,780)
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 33 37  0  0  0  0  0  0  0  0999 V2000
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    6.0622    7.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1322    5.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    5.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108    4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7895    4.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,781)
8827

>  <Formula> (3,781)
C25H23ClN2O3S2

>  <MolWeight> (3,781)
499.04472

>  <Cat> (3,781)
S6675

>  <Name> (3,781)
(R)-GNE-140

>  <Synonyms> (3,781)
N/A

>  <Target> (3,781)
Dehydrogenase,LDH

>  <Form> (3,781)
Free base

>  <CAS> (3,781)
2003234-63-5

>  <URL> (3,781)
http://www.selleckchem.com/products/r-gne-140.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.1001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5494    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,782)
8830

>  <Formula> (3,782)
C20H23ClFNO

>  <MolWeight> (3,782)
347.8541232

>  <Cat> (3,782)
S6731

>  <Name> (3,782)
Eliprodil (SL-820715)

>  <Synonyms> (3,782)
N/A

>  <Target> (3,782)
NMDAR

>  <Form> (3,782)
Free base

>  <CAS> (3,782)
119431-25-3

>  <URL> (3,782)
http://www.selleckchem.com/products/eliprodil.html

$$$$

csChFnd80/04092413262D

 38 43  0  0  0  0  0  0  0  0999 V2000
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   14.5351    8.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244    2.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0303    9.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  2 30  1  0  0  0  0
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  3 37  1  0  0  0  0
  4 36  2  0  0  0  0
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  8 28  1  0  0  0  0
  9 26  1  0  0  0  0
  9 30  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 34  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (3,783)
8833

>  <Formula> (3,783)
C28H28N6O4

>  <MolWeight> (3,783)
512.55972

>  <Cat> (3,783)
S6768

>  <Name> (3,783)
CC-671

>  <Synonyms> (3,783)
N/A

>  <Target> (3,783)
CDK,MPS1

>  <Form> (3,783)
Free base

>  <CAS> (3,783)
1618658-88-0

>  <URL> (3,783)
http://www.selleckchem.com/products/cc-671.html

$$$$

csChFnd80/04092413262D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 43 44  1  0  0  0  0
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 45 46  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <Mol_ID> (3,784)
8834

>  <Formula> (3,784)
C35H48ClN3O10S

>  <MolWeight> (3,784)
738.28772

>  <Cat> (3,784)
S6773

>  <Name> (3,784)
Mertansine

>  <Synonyms> (3,784)
DM1,Maytansinoid DM1

>  <Target> (3,784)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,784)
Free base

>  <CAS> (3,784)
139504-50-0

>  <URL> (3,784)
http://www.selleckchem.com/products/mertansine.html

$$$$

csChFnd80/04092413262D

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 12  6  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  8  2  0  0  0  0
 14  9  2  0  0  0  0
  1 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,785)
8835

>  <Formula> (3,785)
C18H16FN3O

>  <MolWeight> (3,785)
309.3375432

>  <Cat> (3,785)
S6789

>  <Name> (3,785)
JAK Inhibitor I (Pyridone 6)

>  <Synonyms> (3,785)
CMP 6, Compound 6

>  <Target> (3,785)
JAK

>  <Form> (3,785)
Free base

>  <CAS> (3,785)
457081-03-7

>  <URL> (3,785)
http://www.selleckchem.com/products/jak-inhibitor-i.html

$$$$

csChFnd80/04092413262D

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 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  6  0  0  0
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 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,786)
8836

>  <Formula> (3,786)
C11H14N4O4

>  <MolWeight> (3,786)
266.25326

>  <Cat> (3,786)
S6835

>  <Name> (3,786)
3-deazaadenosine

>  <Target> (3,786)
Histamine Receptor

>  <Form> (3,786)
Free base

>  <CAS> (3,786)
6736-58-9

>  <URL> (3,786)
http://www.selleckchem.com/products/3-deazaadenosine.html

$$$$

csChFnd80/04092413262D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (3,787)
8837

>  <Formula> (3,787)
C29H40N6O

>  <MolWeight> (3,787)
488.6675

>  <Cat> (3,787)
S6839

>  <Name> (3,787)
MRX-2843

>  <Synonyms> (3,787)
UNC2371

>  <Target> (3,787)
FLT3,Mertk

>  <Form> (3,787)
Free base

>  <CAS> (3,787)
1429882-07-4

>  <URL> (3,787)
http://www.selleckchem.com/products/mrx-2843.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,788)
8838

>  <Formula> (3,788)
C30H30F3N5O

>  <MolWeight> (3,788)
533.5873096

>  <Cat> (3,788)
S6840

>  <Name> (3,788)
OSU-T315

>  <Synonyms> (3,788)
ILK-IN-2

>  <Target> (3,788)
Integrin

>  <Form> (3,788)
Free base

>  <CAS> (3,788)
2070015-22-2

>  <URL> (3,788)
http://www.selleckchem.com/products/osu-t315.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,789)
8839

>  <Formula> (3,789)
C19H18F3N5OS

>  <MolWeight> (3,789)
421.4393296

>  <Cat> (3,789)
S6842

>  <Name> (3,789)
MF-438

>  <Synonyms> (3,789)
N/A

>  <Target> (3,789)
SCD

>  <Form> (3,789)
Free base

>  <CAS> (3,789)
921605-87-0

>  <URL> (3,789)
http://www.selleckchem.com/products/mf-438.html

$$$$

csChFnd80/04092413262D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,790)
8840

>  <Formula> (3,790)
C30H28Cl2FN5O3

>  <MolWeight> (3,790)
596.4794232

>  <Cat> (3,790)
S6897

>  <Name> (3,790)
Epertinib hydrochloride

>  <Synonyms> (3,790)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,790)
EGFR,HER2

>  <Form> (3,790)
Hydrochloride

>  <CAS> (3,790)
2071195-74-7

>  <URL> (3,790)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,791)
8841

>  <Formula> (3,791)
C20H20N4O2

>  <MolWeight> (3,791)
348.3984

>  <Cat> (3,791)
S6933

>  <Name> (3,791)
GEN-6776

>  <Synonyms> (3,791)
N/A

>  <Target> (3,791)
DUB

>  <Form> (3,791)
Free base

>  <CAS> (3,791)
2009273-71-4

>  <URL> (3,791)
http://www.selleckchem.com/products/gen-6776.html

$$$$

csChFnd80/04092413262D

 17 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,792)
8842

>  <Formula> (3,792)
C15H11NS

>  <MolWeight> (3,792)
237.31954

>  <Cat> (3,792)
S6956

>  <Name> (3,792)
PD146176

>  <Synonyms> (3,792)
NSC168807

>  <Target> (3,792)
Lipoxygenase

>  <Form> (3,792)
Free base

>  <CAS> (3,792)
4079-26-9

>  <URL> (3,792)
http://www.selleckchem.com/products/pd146176.html

$$$$

csChFnd80/04092413262D

 46 45  0  0  0  0  0  0  0  0999 V2000
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   20.6091    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9771    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3375    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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 32 33  1  0  0  0  0
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  5 35  1  1  0  0  0
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  1 45  2  0  0  0  0
  1 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,793)
8843

>  <Formula> (3,793)
C26H42N6O12S2

>  <MolWeight> (3,793)
694.77468

>  <Cat> (3,793)
S6961

>  <Name> (3,793)
Foxy-5

>  <Synonyms> (3,793)
N/A

>  <Target> (3,793)
Wnt/beta-catenin

>  <Form> (3,793)
Free base

>  <CAS> (3,793)
881188-51-8

>  <URL> (3,793)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/04092413262D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.2001    3.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6001    3.6375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1001    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.8498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4002    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8004   10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9004    9.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
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M  END
>  <Mol_ID> (3,794)
8847

>  <Formula> (3,794)
C22H30FN3O7

>  <MolWeight> (3,794)
467.4879032

>  <Cat> (3,794)
S7023

>  <Name> (3,794)
Z-VAD-FMK

>  <Synonyms> (3,794)
Z-VAD(OMe)-FMK

>  <Target> (3,794)
Caspase

>  <Form> (3,794)
Free base

>  <CAS> (3,794)
187389-52-2

>  <URL> (3,794)
http://www.selleckchem.com/products/z-vad-fmk.html

$$$$

csChFnd80/04092413262D

 39 42  0  0  0  0  0  0  0  0999 V2000
   18.1863    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,795)
8848

>  <Formula> (3,795)
C29H38Cl2N4O4

>  <MolWeight> (3,795)
577.54242

>  <Cat> (3,795)
S7042

>  <Name> (3,795)
AZ505

>  <Target> (3,795)
SMYD

>  <Form> (3,795)
Free base

>  <CAS> (3,795)
1035227-43-0

>  <URL> (3,795)
http://www.selleckchem.com/products/az505.html

$$$$

csChFnd80/04092413262D

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8849

>  <Formula> (3,796)
C21H25N5O4S

>  <MolWeight> (3,796)
443.5193

>  <Cat> (3,796)
S7109

>  <Name> (3,796)
Pevonedistat (MLN4924)

>  <Target> (3,796)
E1 Activating

>  <Form> (3,796)
Free base

>  <CAS> (3,796)
905579-51-3

>  <URL> (3,796)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,797)
8850

>  <Formula> (3,797)
C15H17ClFNO4S

>  <MolWeight> (3,797)
361.8161832

>  <Cat> (3,797)
S7455

>  <Name> (3,797)
Resatorvid (TAK-242)

>  <Synonyms> (3,797)
CLI-095

>  <Target> (3,797)
Autophagy,Interleukins,MyD88,TLR,TNF-alpha,TRIF

>  <Form> (3,797)
Free base

>  <CAS> (3,797)
243984-11-4

>  <URL> (3,797)
http://www.selleckchem.com/products/resatorvid.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,798)
8851

>  <Formula> (3,798)
C21H18ClFN6O2

>  <MolWeight> (3,798)
440.8580232

>  <Cat> (3,798)
S7554

>  <Name> (3,798)
Ravoxertinib (GDC-0994)

>  <Synonyms> (3,798)
N/A

>  <Target> (3,798)
ERK

>  <Form> (3,798)
Free base

>  <CAS> (3,798)
1453848-26-4

>  <URL> (3,798)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,799)
8852

>  <Formula> (3,799)
C25H23F3N4O2

>  <MolWeight> (3,799)
468.4709296

>  <Cat> (3,799)
S8563

>  <Name> (3,799)
TVB-3664

>  <Synonyms> (3,799)
N/A

>  <Target> (3,799)
Fatty Acid Synthase

>  <Form> (3,799)
Free base

>  <CAS> (3,799)
2097262-58-1

>  <URL> (3,799)
http://www.selleckchem.com/products/tvb-3664.html

$$$$

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E2609

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BACE

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Free base

>  <CAS> (3,800)
1388651-30-6

>  <URL> (3,800)
http://www.selleckchem.com/products/elenbecestat.html

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csChFnd80/04092413262D

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>  <Mol_ID> (3,801)
8854

>  <Formula> (3,801)
C20H21FN6O

>  <MolWeight> (3,801)
380.4187432

>  <Cat> (3,801)
S8636

>  <Name> (3,801)
Selitrectinib (LOXO-195)

>  <Synonyms> (3,801)
BAY 2731954

>  <Target> (3,801)
Trk receptor

>  <Form> (3,801)
Free base

>  <CAS> (3,801)
2097002-61-2

>  <URL> (3,801)
http://www.selleckchem.com/products/loxo-195.html

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8855

>  <Formula> (3,802)
C27H33F2N7O2

>  <MolWeight> (3,802)
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>  <Cat> (3,802)
S8665

>  <Name> (3,802)
GNE-781

>  <Synonyms> (3,802)
N/A

>  <Target> (3,802)
Epigenetic Reader Domain

>  <Form> (3,802)
Free base

>  <CAS> (3,802)
1936422-33-1

>  <URL> (3,802)
http://www.selleckchem.com/products/gne-781.html

$$$$

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>  <Formula> (3,803)
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>  <Cat> (3,803)
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>  <Target> (3,803)
IAP

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Free base

>  <CAS> (3,803)
1799328-86-1

>  <URL> (3,803)
http://www.selleckchem.com/products/astx660.html

$$$$

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M  END
>  <Mol_ID> (3,804)
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>  <Formula> (3,804)
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>  <MolWeight> (3,804)
430.8350864

>  <Cat> (3,804)
S8707

>  <Name> (3,804)
ARS-1620

>  <Synonyms> (3,804)
N/A

>  <Target> (3,804)
Ras

>  <Form> (3,804)
Free base

>  <CAS> (3,804)
1698055-85-4

>  <URL> (3,804)
http://www.selleckchem.com/products/ars-1620.html

$$$$

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>  <Mol_ID> (3,805)
8858

>  <Formula> (3,805)
C24H24F2N8O2

>  <MolWeight> (3,805)
494.4965664

>  <Cat> (3,805)
S8708

>  <Name> (3,805)
AZD0364 (ATG-017)

>  <Synonyms> (3,805)
N/A

>  <Target> (3,805)
ERK

>  <Form> (3,805)
Free base

>  <CAS> (3,805)
2097416-76-5

>  <URL> (3,805)
http://www.selleckchem.com/products/azd0364.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,806)
8859

>  <Formula> (3,806)
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>  <MolWeight> (3,806)
533.6004832

>  <Cat> (3,806)
S8716

>  <Name> (3,806)
Pralsetinib (BLU-667)

>  <Synonyms> (3,806)
CS 3009, Gavreto

>  <Target> (3,806)
c-RET

>  <Form> (3,806)
Free base

>  <CAS> (3,806)
2097132-94-8

>  <URL> (3,806)
http://www.selleckchem.com/products/blu-667.html

$$$$

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8860

>  <Formula> (3,807)
C21H26Cl2N4O2

>  <MolWeight> (3,807)
437.36274

>  <Cat> (3,807)
S8718

>  <Name> (3,807)
RMC-4550

>  <Synonyms> (3,807)
N/A

>  <Target> (3,807)
phosphatase

>  <Form> (3,807)
Free base

>  <CAS> (3,807)
2172651-73-7

>  <URL> (3,807)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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  6  8  2  0  0  0  0
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  7  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,808)
8861

>  <Formula> (3,808)
C15H11ClFN5

>  <MolWeight> (3,808)
315.7327432

>  <Cat> (3,808)
S8720

>  <Name> (3,808)
Imaradenant (AZD4635)

>  <Synonyms> (3,808)
HTL1071

>  <Target> (3,808)
Adenosine Receptor

>  <Form> (3,808)
Free base

>  <CAS> (3,808)
1321514-06-0

>  <URL> (3,808)
http://www.selleckchem.com/products/adz-4635.html

$$$$

csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.6424    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    3.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    5.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    4.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    6.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    8.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    8.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    8.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2008    2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  6  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,809)
8862

>  <Formula> (3,809)
C22H31ClN6O

>  <MolWeight> (3,809)
430.97414

>  <Cat> (3,809)
S8722

>  <Name> (3,809)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (3,809)
CT7001 hydrochloride

>  <Target> (3,809)
Apoptosis related,CDK

>  <Form> (3,809)
Hydrochloride

>  <CAS> (3,809)
1805789-54-1

>  <URL> (3,809)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/04092413262D

 38 41  0  0  0  0  0  0  0  0999 V2000
   13.4472    9.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8095    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1618    8.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    9.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7894   10.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4371   10.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7794   11.3826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    7.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673    7.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2772    8.8550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9249    9.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    9.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625   10.5696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.2274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5726    9.5797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4773    6.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8397    5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7349    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0971    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
 22 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 22 21  1  6  0  0  0
 20 37  2  0  0  0  0
 23 38  2  0  0  0  0
M  END
>  <Mol_ID> (3,810)
8863

>  <Formula> (3,810)
C25H24F4N4O5

>  <MolWeight> (3,810)
536.4754728

>  <Cat> (3,810)
S8740

>  <Name> (3,810)
A-485

>  <Synonyms> (3,810)
N/A

>  <Target> (3,810)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (3,810)
Free base

>  <CAS> (3,810)
1889279-16-6

>  <URL> (3,810)
http://www.selleckchem.com/products/a-485.html

$$$$

csChFnd80/04092413262D

 50 56  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (3,811)
2131184-57-9

>  <URL> (3,811)
http://www.selleckchem.com/products/vu661013.html

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>  <Formula> (3,812)
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>  <MolWeight> (3,812)
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>  <Synonyms> (3,812)
AK-01

>  <Target> (3,812)
Aurora Kinase

>  <Form> (3,812)
Free base

>  <CAS> (3,812)
1919888-06-4

>  <URL> (3,812)
http://www.selleckchem.com/products/ly3295668.html

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>  <Mol_ID> (3,813)
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>  <Formula> (3,813)
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>  <MolWeight> (3,813)
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>  <Cat> (3,813)
S8796

>  <Name> (3,813)
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>  <Synonyms> (3,813)
diABZI STING agonist-1, Tautomerism

>  <Target> (3,813)
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>  <Form> (3,813)
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>  <CAS> (3,813)
2138498-18-5

>  <URL> (3,813)
http://www.selleckchem.com/products/diabzi-sting-agonist-compound-3.html

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>  <Formula> (3,814)
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>  <MolWeight> (3,814)
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>  <Name> (3,814)
Subasumstat (TAK-981)

>  <Synonyms> (3,814)
N/A

>  <Target> (3,814)
SUMO

>  <Form> (3,814)
Free base

>  <CAS> (3,814)
1858276-04-6

>  <URL> (3,814)
http://www.selleckchem.com/products/tak-981.html

$$$$

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8869

>  <Formula> (3,815)
C30H30F2N6O3

>  <MolWeight> (3,815)
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>  <Synonyms> (3,815)
N/A

>  <Target> (3,815)
Ras

>  <Form> (3,815)
Free base

>  <CAS> (3,815)
2296729-00-3

>  <URL> (3,815)
http://www.selleckchem.com/products/amg510.html

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csChFnd80/04092413262D

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>  <Formula> (3,816)
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>  <MolWeight> (3,816)
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>  <Cat> (3,816)
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>  <Name> (3,816)
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>  <Synonyms> (3,816)
N/A

>  <Target> (3,816)
Galectin

>  <Form> (3,816)
Free base

>  <CAS> (3,816)
1978336-61-6

>  <URL> (3,816)
http://www.selleckchem.com/products/gb1107.html

$$$$

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>  <Formula> (3,817)
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>  <MolWeight> (3,817)
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>  <Cat> (3,817)
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>  <Name> (3,817)
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>  <Synonyms> (3,817)
N/A

>  <Target> (3,817)
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>  <Form> (3,817)
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>  <CAS> (3,817)
1848959-10-3

>  <URL> (3,817)
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$$$$

csChFnd80/04092413262D

 29 27  0  0  0  0  0  0  0  0999 V2000
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 11  6  1  0  0  0  0
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M  END
>  <Mol_ID> (3,818)
8873

>  <Formula> (3,818)
C20H41Cl3N4O2

>  <MolWeight> (3,818)
475.92414

>  <Cat> (3,818)
S8858

>  <Name> (3,818)
GSK3368715 (EPZ019997) 3HCl

>  <Target> (3,818)
PRMT

>  <Form> (3,818)
Trihydrochloride

>  <CAS> (3,818)
2227587-26-8

>  <URL> (3,818)
http://www.selleckchem.com/products/gsk3368715.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,819)
8874

>  <Formula> (3,819)
C27H23F6NO6S

>  <MolWeight> (3,819)
603.5300392

>  <Cat> (3,819)
S8860

>  <Name> (3,819)
Cintirorgon (LYC-55716)

>  <Synonyms> (3,819)
N/A

>  <Target> (3,819)
ROR

>  <Form> (3,819)
Free base

>  <CAS> (3,819)
2055536-64-4

>  <URL> (3,819)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,820)
8875

>  <Formula> (3,820)
C28H33N7O3

>  <MolWeight> (3,820)
515.60672

>  <Cat> (3,820)
S8863

>  <Name> (3,820)
YKL-5-124

>  <Synonyms> (3,820)
N/A

>  <Target> (3,820)
CDK

>  <Form> (3,820)
Free base

>  <CAS> (3,820)
1957203-01-8

>  <URL> (3,820)
http://www.selleckchem.com/products/ykl5-124.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,821)
8877

>  <Formula> (3,821)
C29H29Cl3FN3O4

>  <MolWeight> (3,821)
608.9156632

>  <Cat> (3,821)
S8881

>  <Name> (3,821)
DS-1001b (DS 1001)

>  <Synonyms> (3,821)
DS-1001

>  <Target> (3,821)
Dehydrogenase

>  <Form> (3,821)
Free base

>  <CAS> (3,821)
1898207-64-1

>  <URL> (3,821)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,822)
8878

>  <Formula> (3,822)
C32H35ClFN7O2

>  <MolWeight> (3,822)
604.1174032

>  <Cat> (3,822)
S8884

>  <Name> (3,822)
Adagrasib (MRTX849)

>  <Synonyms> (3,822)
N/A

>  <Target> (3,822)
Ras

>  <Form> (3,822)
Free base

>  <CAS> (3,822)
2326521-71-3

>  <URL> (3,822)
http://www.selleckchem.com/products/mrtx849.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,823)
8879

>  <Formula> (3,823)
C9H14F2N2O3S

>  <MolWeight> (3,823)
268.2808664

>  <Cat> (3,823)
S8890

>  <Name> (3,823)
MK-8719

>  <Synonyms> (3,823)
N/A

>  <Target> (3,823)
OGA

>  <Form> (3,823)
Free base

>  <CAS> (3,823)
1382799-40-7

>  <URL> (3,823)
http://www.selleckchem.com/products/mk-8719.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,824)
8880

>  <Formula> (3,824)
C14H24N4O4

>  <MolWeight> (3,824)
312.36476

>  <Cat> (3,824)
S8891

>  <Name> (3,824)
JHU-083

>  <Synonyms> (3,824)
Ethyl 2-(2-Amino-4-methylpentanamido)-DON

>  <Target> (3,824)
Glutaminase

>  <Form> (3,824)
Free base

>  <CAS> (3,824)
1998725-11-3

>  <URL> (3,824)
http://www.selleckchem.com/products/jhu-083.html

$$$$

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2307249-33-6

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>  <Mol_ID> (3,829)
8885

>  <Formula> (3,829)
C26H34ClN3O4

>  <MolWeight> (3,829)
488.01886

>  <Cat> (3,829)
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>  <Name> (3,829)
Valemetostat (DS-3201)

>  <Synonyms> (3,829)
DS-3201b

>  <Target> (3,829)
EZH1/2

>  <Form> (3,829)
Free base

>  <CAS> (3,829)
1809336-39-7

>  <URL> (3,829)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,830)
8886

>  <Formula> (3,830)
C32H47FN6O4S

>  <MolWeight> (3,830)
630.8167832

>  <Cat> (3,830)
S8934

>  <Name> (3,830)
VTP50469

>  <Synonyms> (3,830)
N/A

>  <Target> (3,830)
Histone Methyltransferase,MLL

>  <Form> (3,830)
Free base

>  <CAS> (3,830)
2169916-18-9

>  <URL> (3,830)
http://www.selleckchem.com/products/vtp50469.html

$$$$

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>  <Mol_ID> (3,831)
8887

>  <Formula> (3,831)
C27H30F3N9O

>  <MolWeight> (3,831)
553.5820096

>  <Cat> (3,831)
S8935

>  <Name> (3,831)
BAY-985

>  <Synonyms> (3,831)
N/A

>  <Target> (3,831)
I¦ÊB/IKK,TBK1

>  <Form> (3,831)
Free base

>  <CAS> (3,831)
2409479-29-2

>  <URL> (3,831)
http://www.selleckchem.com/products/bay-985.html

$$$$

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M  END
>  <Mol_ID> (3,832)
8888

>  <Formula> (3,832)
C28H44N4O8

>  <MolWeight> (3,832)
564.67096

>  <Cat> (3,832)
S8939

>  <Name> (3,832)
Mizagliflozin (KWA 0711)

>  <Synonyms> (3,832)
N/A

>  <Target> (3,832)
SGLT

>  <Form> (3,832)
Free base

>  <CAS> (3,832)
666843-10-3

>  <URL> (3,832)
http://www.selleckchem.com/products/mizagliflozin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,833)
8889

>  <Formula> (3,833)
C51H34N6Na6O23S6

>  <MolWeight> (3,833)
1429.17068

>  <Cat> (3,833)
S8942

>  <Name> (3,833)
Suramin sodium salt

>  <Synonyms> (3,833)
Suramin hexasodium salt

>  <Target> (3,833)
DNA/RNA Synthesis,Sirtuin,Topoisomerase

>  <Form> (3,833)
Sodium salt

>  <CAS> (3,833)
129-46-4

>  <URL> (3,833)
http://www.selleckchem.com/products/suramin-sodium-salt.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,834)
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>  <MolWeight> (3,834)
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>  <Cat> (3,834)
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>  <Name> (3,834)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,834)
N/A

>  <Target> (3,834)
Ras

>  <Form> (3,834)
Free base

>  <CAS> (3,834)
2252403-56-6

>  <URL> (3,834)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

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M  END
>  <Mol_ID> (3,835)
8891

>  <Formula> (3,835)
C24H28F4N6

>  <MolWeight> (3,835)
476.5129328

>  <Cat> (3,835)
S8958

>  <Name> (3,835)
Camizestrant (AZD9833)

>  <Synonyms> (3,835)
N/A

>  <Target> (3,835)
Estrogen/progestogen Receptor

>  <Form> (3,835)
Free base

>  <CAS> (3,835)
2222844-89-3

>  <URL> (3,835)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,836)
8892

>  <Formula> (3,836)
C31H28N6O2

>  <MolWeight> (3,836)
516.59302

>  <Cat> (3,836)
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>  <Name> (3,836)
BI-2852

>  <Synonyms> (3,836)
N/A

>  <Target> (3,836)
Ras

>  <Form> (3,836)
Free base

>  <CAS> (3,836)
2375482-51-0

>  <URL> (3,836)
http://www.selleckchem.com/products/bi-2852.html

$$$$

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>  <Mol_ID> (3,837)
8893

>  <Formula> (3,837)
C22H27N3O3S

>  <MolWeight> (3,837)
413.53308

>  <Cat> (3,837)
S8960

>  <Name> (3,837)
CD38 inhibitor 1 (compound 78c)

>  <Synonyms> (3,837)
CD38-IN-78c, MDK-7553

>  <Target> (3,837)
CD markers

>  <Form> (3,837)
Free base

>  <CAS> (3,837)
1700637-55-3

>  <URL> (3,837)
http://www.selleckchem.com/products/cd38-inhibitor-1.html

$$$$

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>  <Synonyms> (3,838)
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>  <Target> (3,838)
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>  <Form> (3,838)
Free base

>  <CAS> (3,838)
530141-72-1

>  <URL> (3,838)
http://www.selleckchem.com/products/t-5224.html

$$$$

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>  <Formula> (3,839)
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>  <MolWeight> (3,839)
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>  <Cat> (3,839)
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>  <Name> (3,839)
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>  <Synonyms> (3,839)
N/A

>  <Target> (3,839)
DUB

>  <Form> (3,839)
Free base

>  <CAS> (3,839)
2417089-74-6

>  <URL> (3,839)
http://www.selleckchem.com/products/xl177a.html

$$$$

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PRI-724

>  <Synonyms> (3,840)
C-82 prodrug, ICG-001 analog

>  <Target> (3,840)
Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (3,840)
Free base

>  <CAS> (3,840)
1422253-38-0

>  <URL> (3,840)
http://www.selleckchem.com/products/pri-724.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,841)
8897

>  <Formula> (3,841)
C18H24ClN7OS

>  <MolWeight> (3,841)
421.94746

>  <Cat> (3,841)
S8987

>  <Name> (3,841)
TNO155

>  <Synonyms> (3,841)
N/A

>  <Target> (3,841)
phosphatase

>  <Form> (3,841)
Free base

>  <CAS> (3,841)
1801765-04-7

>  <URL> (3,841)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,842)
8898

>  <Formula> (3,842)
C25H26FN3O7S

>  <MolWeight> (3,842)
531.5532432

>  <Cat> (3,842)
S8999

>  <Name> (3,842)
Exatecan Mesylate

>  <Synonyms> (3,842)
DX-8951 Mesylate

>  <Target> (3,842)
Topoisomerase

>  <Form> (3,842)
Mesylate

>  <CAS> (3,842)
169869-90-3

>  <URL> (3,842)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/04092413262D

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PPAR

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>  <CAS> (3,843)
94987-08-3

>  <URL> (3,843)
http://www.selleckchem.com/products/gypenoside-xlix.html

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>  <Formula> (3,844)
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CXCR

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>  <CAS> (3,844)
211096-49-0

>  <URL> (3,844)
http://www.selleckchem.com/products/sb-265610.html

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>  <Formula> (3,845)
C34H36F3NO13

>  <MolWeight> (3,845)
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>  <Name> (3,845)
Valrubicin

>  <Synonyms> (3,845)
AD-32

>  <Target> (3,845)
PKC

>  <Form> (3,845)
Free base

>  <CAS> (3,845)
56124-62-0

>  <URL> (3,845)
http://www.selleckchem.com/products/valrubicin.html

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>  <Formula> (3,846)
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>  <Cat> (3,846)
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A2aR/A2bR antagonist-1

>  <Target> (3,846)
Adenosine Receptor

>  <Form> (3,846)
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>  <CAS> (3,846)
2239273-34-6

>  <URL> (3,846)
http://www.selleckchem.com/products/ab928.html

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M  END
>  <Mol_ID> (3,847)
8904

>  <Formula> (3,847)
C30H40Cl2N2O2

>  <MolWeight> (3,847)
531.5568

>  <Cat> (3,847)
S9629

>  <Name> (3,847)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (3,847)
N/A

>  <Target> (3,847)
Estrogen/progestogen Receptor

>  <Form> (3,847)
Dihydrochloride

>  <CAS> (3,847)
1349723-93-8

>  <URL> (3,847)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/04092413262D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 13  3  2  0  0  0  0
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 15 16  1  0  0  0  0
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  4 15  1  6  0  0  0
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M  END
>  <Mol_ID> (3,848)
8905

>  <Formula> (3,848)
C20H23N3O

>  <MolWeight> (3,848)
321.41612

>  <Cat> (3,848)
S9638

>  <Name> (3,848)
BRD0705

>  <Synonyms> (3,848)
N/A

>  <Target> (3,848)
GSK-3

>  <Form> (3,848)
Free base

>  <CAS> (3,848)
2056261-41-5

>  <URL> (3,848)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/04092413262D

 35 40  0  0  0  0  0  0  0  0999 V2000
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 31  7  1  6  0  0  0
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M  END
>  <Mol_ID> (3,849)
8906

>  <Formula> (3,849)
C27H32N6O2

>  <MolWeight> (3,849)
472.58198

>  <Cat> (3,849)
S9644

>  <Name> (3,849)
BMS-P5

>  <Target> (3,849)
PAD

>  <Form> (3,849)
Free base

>  <CAS> (3,849)
1550371-22-6

>  <URL> (3,849)
http://www.selleckchem.com/products/bms-p5.html

$$$$

csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,850)
8907

>  <Formula> (3,850)
C16H14FN5O2

>  <MolWeight> (3,850)
327.3130632

>  <Cat> (3,850)
S9650

>  <Name> (3,850)
LY3143921 hydrate

>  <Synonyms> (3,850)
N/A

>  <Target> (3,850)
CDK

>  <Form> (3,850)
Hydrate

>  <CAS> (3,850)
1627696-53-0

>  <URL> (3,850)
http://www.selleckchem.com/products/ly3143921-hydrate.html

$$$$

csChFnd80/04092413262D

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2381320-35-8

>  <URL> (3,851)
http://www.selleckchem.com/products/protac-sgk3-degrader-1.html

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JAK

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Free base

>  <CAS> (3,852)
2127109-84-4

>  <URL> (3,852)
http://www.selleckchem.com/products/pf-06826647.html

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1800340-40-2

>  <URL> (3,853)
http://www.selleckchem.com/products/bms-986158.html

$$$$

csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,854)
8911

>  <Formula> (3,854)
C21H22N4O3

>  <MolWeight> (3,854)
378.42438

>  <Cat> (3,854)
S9702

>  <Name> (3,854)
Finerenone

>  <Synonyms> (3,854)
FIN, BAY 94-8862

>  <Target> (3,854)
Mineralocorticoid Receptor

>  <Form> (3,854)
Free base

>  <CAS> (3,854)
1050477-31-0

>  <URL> (3,854)
http://www.selleckchem.com/products/finerenone.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,855)
8913

>  <Formula> (3,855)
C24H33ClN4O8

>  <MolWeight> (3,855)
540.99382

>  <Cat> (3,855)
S9727

>  <Name> (3,855)
Ac-YVAD-cmk

>  <Synonyms> (3,855)
Caspase-1 Inhibitor II

>  <Target> (3,855)
Interleukins

>  <Form> (3,855)
Free base

>  <CAS> (3,855)
178603-78-6

>  <URL> (3,855)
http://www.selleckchem.com/products/ac-yvad-cmk.html

$$$$

csChFnd80/04092413262D

 39 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,856)
8914

>  <Formula> (3,856)
C26H37ClN4O8

>  <MolWeight> (3,856)
569.04698

>  <Cat> (3,856)
S9817

>  <Name> (3,856)
Ac-FLTD-CMK

>  <Synonyms> (3,856)
N/A

>  <Target> (3,856)
Caspase,Pyroptosis

>  <Form> (3,856)
Free base

>  <CAS> (3,856)
2376255-48-8

>  <URL> (3,856)
http://www.selleckchem.com/products/ac-fltd-cmk.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,857)
8915

>  <Formula> (3,857)
C22H21F4N5O3

>  <MolWeight> (3,857)
479.4274528

>  <Cat> (3,857)
S9825

>  <Name> (3,857)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (3,857)
LY 3527727, RXC-005

>  <Target> (3,857)
BTK

>  <Form> (3,857)
Free base

>  <CAS> (3,857)
2101700-15-4

>  <URL> (3,857)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,858)
8916

>  <Formula> (3,858)
C14H11NO3

>  <MolWeight> (3,858)
241.24204

>  <Cat> (3,858)
S9829

>  <Name> (3,858)
BVT-948

>  <Synonyms> (3,858)
N/A

>  <Target> (3,858)
phosphatase

>  <Form> (3,858)
Free base

>  <CAS> (3,858)
39674-97-0

>  <URL> (3,858)
http://www.selleckchem.com/products/alc-0315-offline.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,859)
8917

>  <Formula> (3,859)
C24H33N4O9P

>  <MolWeight> (3,859)
552.513981

>  <Cat> (3,859)
S9858

>  <Name> (3,859)
Lufotrelvir (PF-07304814)

>  <Synonyms> (3,859)
N/A

>  <Target> (3,859)
COVID-19

>  <Form> (3,859)
Free base

>  <CAS> (3,859)
2468015-78-1

>  <URL> (3,859)
http://www.selleckchem.com/products/lufotrelvir-pf-07304814.html

$$$$

csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,860)
8918

>  <Formula> (3,860)
C23H32F3N5O4

>  <MolWeight> (3,860)
499.5264896

>  <Cat> (3,860)
S9866

>  <Name> (3,860)
Nirmatrelvir (PF-07321332)

>  <Synonyms> (3,860)
N/A

>  <Target> (3,860)
COVID-19,SARS-CoV

>  <Form> (3,860)
Free base

>  <CAS> (3,860)
2628280-40-8

>  <URL> (3,860)
http://www.selleckchem.com/products/pf-07321332.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,861)
8919

>  <Formula> (3,861)
C15H18N4O2

>  <MolWeight> (3,861)
286.32902

>  <Cat> (3,861)
S9867

>  <Name> (3,861)
LY-3475070

>  <Synonyms> (3,861)
N/A

>  <Target> (3,861)
CD markers

>  <Form> (3,861)
Free base

>  <CAS> (3,861)
2375815-63-5

>  <URL> (3,861)
http://www.selleckchem.com/products/ly-3475070.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,862)
8920

>  <Formula> (3,862)
C51H63F2N11O10

>  <MolWeight> (3,862)
1028.1104264

>  <Cat> (3,862)
S9889

>  <Name> (3,862)
dCBP-1

>  <Target> (3,862)
E3 Ligase 

>  <Form> (3,862)
Free base

>  <CAS> (3,862)
2484739-25-3

>  <URL> (3,862)
http://www.selleckchem.com/products/dcbp-1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,863)
8921

>  <Formula> (3,863)
C24H19F4N5O2S

>  <MolWeight> (3,863)
517.4985728

>  <Cat> (3,863)
S9898

>  <Name> (3,863)
Proxalutamide (GT0918)

>  <Synonyms> (3,863)
N/A

>  <Target> (3,863)
Androgen Receptor

>  <Form> (3,863)
Free base

>  <CAS> (3,863)
1398046-21-3

>  <URL> (3,863)
http://www.selleckchem.com/products/proxalutamide-gt0918.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,864)
8922

>  <Formula> (3,864)
C16H27Cl2N5

>  <MolWeight> (3,864)
360.32508

>  <Cat> (3,864)
S9901

>  <Name> (3,864)
KB-0742 Dihydrochloride

>  <Synonyms> (3,864)
N/A

>  <Target> (3,864)
CDK

>  <Form> (3,864)
Dihydrochloride

>  <CAS> (3,864)
2416874-75-2

>  <URL> (3,864)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

$$$$

csChFnd80/04092413262D

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BTK

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1575596-29-0

>  <URL> (3,865)
http://www.selleckchem.com/products/prn-008.html

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Bcl-2

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>  <CAS> (3,866)
2180923-05-9

>  <URL> (3,866)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

$$$$

csChFnd80/04092413262D

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75450-34-9

>  <URL> (3,867)
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$$$$

csChFnd80/04092413262D

 46 47  0  0  0  0  0  0  0  0999 V2000
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   11.4484    2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  2  0  0  0  0
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 32 37  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (3,868)
8927

>  <Formula> (3,868)
C31H36F3N7O5

>  <MolWeight> (3,868)
643.6566496

>  <Cat> (3,868)
E0014

>  <Name> (3,868)
BIBO 3304 Trifluoroacetate

>  <Synonyms> (3,868)
BIBO-3304 TFA

>  <Target> (3,868)
NPY receptor

>  <Form> (3,868)
Trifluoroacetate

>  <CAS> (3,868)
191868-14-1

>  <URL> (3,868)
http://www.selleckchem.com/products/bibo-3304-trifluoroacetate.html

$$$$

csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.9894    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  2  0  0  0  0
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 18  7  1  0  0  0  0
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 25  8  1  0  0  0  0
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 34 28  1  0  0  0  0
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 29  2  2  0  0  0  0
  6 24  2  0  0  0  0
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 13 22  1  0  0  0  0
 19  6  1  0  0  0  0
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 21  3  1  0  0  0  0
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M  END
>  <Mol_ID> (3,869)
8929

>  <Formula> (3,869)
C26H25N5O3

>  <MolWeight> (3,869)
455.5084

>  <Cat> (3,869)
E0041

>  <Name> (3,869)
Tolebrutinib (SAR442168)

>  <Synonyms> (3,869)
PRN2246

>  <Target> (3,869)
BTK

>  <Form> (3,869)
Free base

>  <CAS> (3,869)
1971920-73-6

>  <URL> (3,869)
http://www.selleckchem.com/products/tolebrutinib-sar442168.html

$$$$

csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,870)
8930

>  <Formula> (3,870)
C25H28N2O5S

>  <MolWeight> (3,870)
468.56522

>  <Cat> (3,870)
E0053

>  <Name> (3,870)
Evatanepag

>  <Synonyms> (3,870)
CP-533536 free acid

>  <Target> (3,870)
Prostaglandin Receptor

>  <Form> (3,870)
Free base

>  <CAS> (3,870)
223488-57-1

>  <URL> (3,870)
http://www.selleckchem.com/products/evatanepag.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (3,871)
C23H26FN5O2

>  <MolWeight> (3,871)
423.4832432

>  <Cat> (3,871)
E0102

>  <Name> (3,871)
I-191

>  <Synonyms> (3,871)
N/A

>  <Target> (3,871)
ERK,PAR,Rho

>  <Form> (3,871)
Free base

>  <CAS> (3,871)
1690172-25-8

>  <URL> (3,871)
http://www.selleckchem.com/products/i-191.html

$$$$

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>  <Mol_ID> (3,872)
8934

>  <Formula> (3,872)
C23H19F3N4O3

>  <MolWeight> (3,872)
456.4171696

>  <Cat> (3,872)
E0114

>  <Name> (3,872)
Dilmapimod (SB-681323)

>  <Synonyms> (3,872)
GW 681323

>  <Target> (3,872)
p38 MAPK

>  <Form> (3,872)
Free base

>  <CAS> (3,872)
444606-18-2

>  <URL> (3,872)
http://www.selleckchem.com/products/dilmapimod-sb-681323.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,873)
8935

>  <Formula> (3,873)
C22H21Cl2N7O

>  <MolWeight> (3,873)
470.35444

>  <Cat> (3,873)
E0116

>  <Name> (3,873)
PF-06446846 hydrochloride

>  <Synonyms> (3,873)
PF846

>  <Target> (3,873)
PCSK9

>  <Form> (3,873)
Hydrochloride

>  <CAS> (3,873)
1632250-50-0

>  <URL> (3,873)
http://www.selleckchem.com/products/pf-06446846-hydrochloride.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,874)
8936

>  <Formula> (3,874)
C20H22ClFN6O2

>  <MolWeight> (3,874)
432.8790832

>  <Cat> (3,874)
E0121

>  <Name> (3,874)
Parsaclisib (INCB050465)

>  <Synonyms> (3,874)
INCB-50465, IBI376

>  <Target> (3,874)
PI3K

>  <Form> (3,874)
Free base

>  <CAS> (3,874)
1426698-88-5

>  <URL> (3,874)
http://www.selleckchem.com/products/parsaclisib-incb050465.html

$$$$

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   13.4319    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,875)
8937

>  <Formula> (3,875)
C25H22N2O2

>  <MolWeight> (3,875)
382.45438

>  <Cat> (3,875)
E0132

>  <Name> (3,875)
NCGC00244536

>  <Synonyms> (3,875)
N/A

>  <Target> (3,875)
Histone Demethylase

>  <Form> (3,875)
Free base

>  <CAS> (3,875)
2003260-55-5

>  <URL> (3,875)
http://www.selleckchem.com/products/ncgc00244536.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,876)
8938

>  <Formula> (3,876)
C29H25FN4O5

>  <MolWeight> (3,876)
528.5310032

>  <Cat> (3,876)
E0142

>  <Name> (3,876)
XL092

>  <Synonyms> (3,876)
JUN04542

>  <Target> (3,876)
Axl,c-Met,Mertk,VEGFR

>  <Form> (3,876)
Free base

>  <CAS> (3,876)
2367004-54-2

>  <URL> (3,876)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,877)
8940

>  <Formula> (3,877)
C20H20N4O6S

>  <MolWeight> (3,877)
444.461

>  <Cat> (3,877)
E0146

>  <Name> (3,877)
PF-9363 (CTx-648)

>  <Synonyms> (3,877)
N/A

>  <Target> (3,877)
Histone Acetyltransferase

>  <Form> (3,877)
Free base

>  <CAS> (3,877)
2569009-58-9

>  <URL> (3,877)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

$$$$

csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,878)
8941

>  <Formula> (3,878)
C17H22N3O4P

>  <MolWeight> (3,878)
363.348041

>  <Cat> (3,878)
E0164

>  <Name> (3,878)
Antazoline Phosphate

>  <Synonyms> (3,878)
N/A

>  <Target> (3,878)
Histamine Receptor

>  <Form> (3,878)
Phosphate

>  <CAS> (3,878)
154-68-7

>  <URL> (3,878)
http://www.selleckchem.com/products/antazoline-phosphate.html

$$$$

csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,879)
8945

>  <Formula> (3,879)
C18H16N4O2S2

>  <MolWeight> (3,879)
384.47524

>  <Cat> (3,879)
E0301

>  <Name> (3,879)
Necrostatin-34 (Nec-34)

>  <Synonyms> (3,879)
N/A

>  <Target> (3,879)
RIP kinase

>  <Form> (3,879)
Free base

>  <CAS> (3,879)
375835-43-1

>  <URL> (3,879)
http://www.selleckchem.com/products/necrostatin-34-nec-34.html

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csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,880)
8946

>  <Formula> (3,880)
C26H25F3N2O4S

>  <MolWeight> (3,880)
518.5479096

>  <Cat> (3,880)
E0326

>  <Name> (3,880)
S18-000003

>  <Synonyms> (3,880)
N/A

>  <Target> (3,880)
ROR

>  <Form> (3,880)
Free base

>  <CAS> (3,880)
2068119-11-7

>  <URL> (3,880)
http://www.selleckchem.com/products/s18-000003.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,881)
8947

>  <Formula> (3,881)
C24H19NO7S

>  <MolWeight> (3,881)
465.47516

>  <Cat> (3,881)
E0355

>  <Name> (3,881)
CVT-10216

>  <Target> (3,881)
Dehydrogenase

>  <Form> (3,881)
Free base

>  <CAS> (3,881)
1005334-57-5

>  <URL> (3,881)
http://www.selleckchem.com/products/cvt-10216.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,882)
8948

>  <Formula> (3,882)
C22H21F3N4O3S

>  <MolWeight> (3,882)
478.4873496

>  <Cat> (3,882)
E0357

>  <Name> (3,882)
Eliapixant

>  <Synonyms> (3,882)
BAY 1817080

>  <Target> (3,882)
P2 Receptor

>  <Form> (3,882)
Free base

>  <CAS> (3,882)
1948229-21-7

>  <URL> (3,882)
http://www.selleckchem.com/products/eliapixant.html

$$$$

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C16H9BrF6N6O

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495.1766792

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SCO-101

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VRAC

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Free base

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265646-85-3

>  <URL> (3,883)
http://www.selleckchem.com/products/endovion-ns-3728.html

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csChFnd80/04092413262D

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8951

>  <Formula> (3,884)
C22H27N3O4S

>  <MolWeight> (3,884)
429.53248

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E0488

>  <Name> (3,884)
BC-LI-0186

>  <Target> (3,884)
DNA/RNA Synthesis

>  <Form> (3,884)
Free base

>  <CAS> (3,884)
695207-56-8

>  <URL> (3,884)
http://www.selleckchem.com/products/bc-li-0186.html

$$$$

csChFnd80/04092413262D

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8952

>  <Formula> (3,885)
C18H15N3O3S

>  <MolWeight> (3,885)
353.395

>  <Cat> (3,885)
E0494

>  <Name> (3,885)
NI-42

>  <Synonyms> (3,885)
compound 13-d

>  <Target> (3,885)
Epigenetic Reader Domain

>  <Form> (3,885)
Free base

>  <CAS> (3,885)
1884640-99-6

>  <URL> (3,885)
http://www.selleckchem.com/products/ni-42.html

$$$$

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8954

>  <Formula> (3,886)
C33H38N8O4S

>  <MolWeight> (3,886)
642.77102

>  <Cat> (3,886)
E0499

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>  <Synonyms> (3,886)
SC 71710

>  <Target> (3,886)
VEGFR

>  <Form> (3,886)
Free base

>  <CAS> (3,886)
895533-09-2

>  <URL> (3,886)
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263717-53-9

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1811510-58-3

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1/2
M  END
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8962

>  <Formula> (3,891)
C24H35FN7O11PRS

>  <MolWeight> (3,891)
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>  <Name> (3,891)
Bemnifosbuvir Hemisulfate (AT-527)

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RG-6422, RO 7496998

>  <Target> (3,891)
SARS-CoV

>  <Form> (3,891)
Hemisulfate

>  <CAS> (3,891)
2241337-84-6

>  <URL> (3,891)
http://www.selleckchem.com/products/bemnifosbuvir-hemisulfate-at-527.html

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8964

>  <Formula> (3,892)
C25H19FN2O4S

>  <MolWeight> (3,892)
462.4927632

>  <Cat> (3,892)
E1066

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>  <Synonyms> (3,892)
N/A

>  <Target> (3,892)
STING

>  <Form> (3,892)
Free base

>  <CAS> (3,892)
2249435-90-1

>  <URL> (3,892)
http://www.selleckchem.com/products/sn-011-gun35901.html

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8966

>  <Formula> (3,893)
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>  <MolWeight> (3,893)
467.3439

>  <Cat> (3,893)
E1078

>  <Name> (3,893)
Emvododstat (PTC299)

>  <Target> (3,893)
Dehydrogenase,VEGFR

>  <Form> (3,893)
Free base

>  <CAS> (3,893)
1256565-36-2

>  <URL> (3,893)
http://www.selleckchem.com/products/emvododstat-ptc299.html

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>  <CAS> (3,894)
2080306-20-1

>  <URL> (3,894)
http://www.selleckchem.com/products/tp-064.html

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>  <Formula> (3,895)
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CORT125134

>  <Target> (3,895)
Glucocorticoid Receptor

>  <Form> (3,895)
Free base

>  <CAS> (3,895)
1496510-51-0

>  <URL> (3,895)
http://www.selleckchem.com/products/relacorilant.html

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>  <Formula> (3,896)
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>  <MolWeight> (3,896)
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>  <Cat> (3,896)
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>  <Name> (3,896)
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>  <Target> (3,896)
DUB

>  <Form> (3,896)
Free base

>  <CAS> (3,896)
2241025-68-1

>  <URL> (3,896)
http://www.selleckchem.com/products/mf-094.html

$$$$

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8971

>  <Formula> (3,897)
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>  <MolWeight> (3,897)
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>  <Cat> (3,897)
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>  <Name> (3,897)
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>  <Synonyms> (3,897)
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>  <Target> (3,897)
COVID-19,DNA/RNA Synthesis,SARS-CoV

>  <Form> (3,897)
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>  <CAS> (3,897)
2647442-33-7(free base)

>  <URL> (3,897)
http://www.selleckchem.com/products/vv116.html

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M  END
>  <Mol_ID> (3,898)
8972

>  <Formula> (3,898)
C24H31N5O7

>  <MolWeight> (3,898)
501.53224

>  <Cat> (3,898)
E1112

>  <Name> (3,898)
GS-621763

>  <Synonyms> (3,898)
N/A

>  <Target> (3,898)
COVID-19,SARS-CoV

>  <Form> (3,898)
Free base

>  <CAS> (3,898)
2647442-13-3

>  <URL> (3,898)
http://www.selleckchem.com/products/gs-621763.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,899)
8973

>  <Formula> (3,899)
C50H59F3N10O6S

>  <MolWeight> (3,899)
985.1270696

>  <Cat> (3,899)
E1113

>  <Name> (3,899)
GSK215

>  <Target> (3,899)
FAK

>  <Form> (3,899)
Free base

>  <CAS> (3,899)
2743427-26-9

>  <URL> (3,899)
http://www.selleckchem.com/products/gsk215.html

$$$$

csChFnd80/04092413262D

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 39 44  2  0  0  0  0
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A   46
.
A   47
(E)
M  END
>  <Mol_ID> (3,900)
8974

>  <Formula> (3,900)
C26H21ClF3N9O6R2

>  <MolWeight> (3,900)
647.9498496

>  <Cat> (3,900)
E1131

>  <Name> (3,900)
Ensitrelvir fumarate

>  <Synonyms> (3,900)
S-217622 fumarate

>  <Target> (3,900)
COVID-19,SARS-CoV

>  <Form> (3,900)
fumarate

>  <CAS> (3,900)
2757470-18-9

>  <URL> (3,900)
http://www.selleckchem.com/products/s-217622.html

$$$$

csChFnd80/04092413262D

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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (3,901)
8976

>  <Formula> (3,901)
C20H28F2N2O5S2

>  <MolWeight> (3,901)
478.5735264

>  <Cat> (3,901)
E1139

>  <Name> (3,901)
DX3-213B

>  <Target> (3,901)
OXPHOS

>  <Form> (3,901)
Free base

>  <CAS> (3,901)
2749555-66-4

>  <URL> (3,901)
http://www.selleckchem.com/products/dx3-213b.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,902)
8977

>  <Formula> (3,902)
C23H21N5OS

>  <MolWeight> (3,902)
415.51074

>  <Cat> (3,902)
E1149

>  <Name> (3,902)
BAY-179

>  <Target> (3,902)
OXPHOS

>  <Form> (3,902)
Free base

>  <CAS> (3,902)
2764880-87-5

>  <URL> (3,902)
http://www.selleckchem.com/products/bay-179.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,903)
8979

>  <Formula> (3,903)
C22H29F3N3NaO8S

>  <MolWeight> (3,903)
575.5309396

>  <Cat> (3,903)
E1174

>  <Name> (3,903)
NK01-63

>  <Synonyms> (3,903)
Coronastat

>  <Target> (3,903)
COVID-19,SARS-CoV

>  <Form> (3,903)
Free base

>  <URL> (3,903)
http://www.selleckchem.com/products/nk01-63.html

$$$$

csChFnd80/04092413262D

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2411748-50-8

>  <URL> (3,904)
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>  <Formula> (3,905)
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>  <MolWeight> (3,905)
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>  <Cat> (3,905)
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>  <Synonyms> (3,905)
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>  <Target> (3,905)
Kinesin

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>  <CAS> (3,905)
2410796-79-9

>  <URL> (3,905)
http://www.selleckchem.com/products/sovilnesib.html

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csChFnd80/04092413262D

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>  <Formula> (3,906)
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>  <MolWeight> (3,906)
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E1205

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>  <Target> (3,906)
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>  <Form> (3,906)
Free base

>  <CAS> (3,906)
2275774-60-0

>  <URL> (3,906)
http://www.selleckchem.com/products/bay-2666605.html

$$$$

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>  <Cat> (3,907)
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>  <CAS> (3,907)
1693734-80-3

>  <URL> (3,907)
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  1  6  2  0  0  0  0
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  1 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (3,916)
9001

>  <Formula> (3,916)
C18H19ClFN7

>  <MolWeight> (3,916)
387.8417632

>  <Cat> (3,916)
E2399

>  <Name> (3,916)
Falnidamol

>  <Synonyms> (3,916)
BIBX1382

>  <Target> (3,916)
EGFR,p38 MAPK

>  <Form> (3,916)
Free base

>  <CAS> (3,916)
196612-93-8

>  <URL> (3,916)
http://www.selleckchem.com/products/falnidamol.html

$$$$

csChFnd80/04092413262D

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  9 11  1  0  0  0  0
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  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,917)
9002

>  <Formula> (3,917)
C16H15N5

>  <MolWeight> (3,917)
277.3238

>  <Cat> (3,917)
E2401

>  <Name> (3,917)
SPP-86

>  <Target> (3,917)
Akt,Estrogen/progestogen Receptor,PI3K

>  <Form> (3,917)
Free base

>  <CAS> (3,917)
1357349-91-7

>  <URL> (3,917)
http://www.selleckchem.com/products/spp-86.html

$$$$

csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,918)
9003

>  <Formula> (3,918)
C27H22F2N4O

>  <MolWeight> (3,918)
456.4865864

>  <Cat> (3,918)
E2406

>  <Name> (3,918)
Paltusotine

>  <Synonyms> (3,918)
CRN00808

>  <Target> (3,918)
SSTR

>  <Form> (3,918)
Free base

>  <CAS> (3,918)
2172870-89-0

>  <URL> (3,918)
http://www.selleckchem.com/products/paltusotine.html

$$$$

csChFnd80/04092413262D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,919)
9006

>  <Formula> (3,919)
C16H19ClN2O3S

>  <MolWeight> (3,919)
354.85166

>  <Cat> (3,919)
E2515

>  <Name> (3,919)
JT010

>  <Target> (3,919)
TRP Channel

>  <Form> (3,919)
Free base

>  <CAS> (3,919)
917562-33-5

>  <URL> (3,919)
http://www.selleckchem.com/products/jt010.html

$$$$

csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (3,920)
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>  <Cat> (3,920)
E2629

>  <Name> (3,920)
Vimseltinib

>  <Synonyms> (3,920)
DCC-3014

>  <Target> (3,920)
c-Kit,CSF-1R

>  <Form> (3,920)
Free base

>  <CAS> (3,920)
1628606-05-2

>  <URL> (3,920)
http://www.selleckchem.com/products/vimseltinib.html

$$$$

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9009

>  <Formula> (3,921)
C31H29ClN6O3S

>  <MolWeight> (3,921)
601.11836

>  <Cat> (3,921)
E2652

>  <Name> (3,921)
Kira8

>  <Synonyms> (3,921)
Ire-1 inhibitor,AMG-18

>  <Target> (3,921)
IRE1

>  <Form> (3,921)
Free base

>  <CAS> (3,921)
1630086-20-2

>  <URL> (3,921)
http://www.selleckchem.com/products/kira8.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,922)
9011

>  <Formula> (3,922)
C18H14ClFN4O

>  <MolWeight> (3,922)
356.7813632

>  <Cat> (3,922)
E2656

>  <Name> (3,922)
R1530

>  <Target> (3,922)
FGFR,VEGFR

>  <Form> (3,922)
Free base

>  <CAS> (3,922)
882531-87-5

>  <URL> (3,922)
http://www.selleckchem.com/products/r1530.html

$$$$

csChFnd80/04092413262D

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9012

>  <Formula> (3,923)
C22H25N9O

>  <MolWeight> (3,923)
431.4936

>  <Cat> (3,923)
E2658

>  <Name> (3,923)
FN-1501

>  <Target> (3,923)
CDK,FLT3

>  <Form> (3,923)
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>  <CAS> (3,923)
1429515-59-2

>  <URL> (3,923)
http://www.selleckchem.com/products/fn-1501.html

$$$$

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 27 25  2  0  0  0  0
 21 28  1  0  0  0  0
  7 21  1  0  0  0  0
  3 11  1  0  0  0  0
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  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,928)
9020

>  <Formula> (3,928)
C21H22N4O4S2

>  <MolWeight> (3,928)
458.55378

>  <Cat> (3,928)
E2822

>  <Name> (3,928)
GSK2983559 active metabolite

>  <Target> (3,928)
RIP kinase

>  <Form> (3,928)
Free base

>  <CAS> (3,928)
1423186-80-4

>  <URL> (3,928)
http://www.selleckchem.com/products/gsk2983559-active-metabolite.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,929)
9021

>  <Formula> (3,929)
C22H24N2O3

>  <MolWeight> (3,929)
364.43756

>  <Cat> (3,929)
E2823

>  <Name> (3,929)
PIK-108

>  <Target> (3,929)
PI3K

>  <Form> (3,929)
Free base

>  <CAS> (3,929)
901398-68-3

>  <URL> (3,929)
http://www.selleckchem.com/products/pik-108.html

$$$$

csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,930)
9024

>  <Formula> (3,930)
C23H28BrN7O3S

>  <MolWeight> (3,930)
562.48252

>  <Cat> (3,930)
E2836

>  <Name> (3,930)
ALK inhibitor 1

>  <Synonyms> (3,930)
compound 17

>  <Target> (3,930)
ALK,FAK,Serine/threonin kinase

>  <Form> (3,930)
Free base

>  <CAS> (3,930)
761436-81-1

>  <URL> (3,930)
http://www.selleckchem.com/products/alk-inhibitor-1.html

$$$$

csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,931)
9025

>  <Formula> (3,931)
C20H21F3N4O4S

>  <MolWeight> (3,931)
470.4653496

>  <Cat> (3,931)
E2837

>  <Name> (3,931)
Zabedosertib

>  <Synonyms> (3,931)
BAY 1834845

>  <Target> (3,931)
IRAK

>  <Form> (3,931)
Free base

>  <CAS> (3,931)
1931994-81-8

>  <URL> (3,931)
http://www.selleckchem.com/products/zabedosertib.html

$$$$

csChFnd80/04092413262D

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A   35
.
M  END
>  <Mol_ID> (3,932)
9026

>  <Formula> (3,932)
C26H26N4O4R

>  <MolWeight> (3,932)
458.50904

>  <Cat> (3,932)
E2839

>  <Name> (3,932)
Bisindolylmaleimide VIII (acetate)

>  <Synonyms> (3,932)
Ro 31-7549 acetate

>  <Target> (3,932)
PKC

>  <Form> (3,932)
Acetate

>  <CAS> (3,932)
138516-31-1

>  <URL> (3,932)
http://www.selleckchem.com/products/bisindolylmaleimide-8--acetate-.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,933)
9027

>  <Formula> (3,933)
C26H26N6O3

>  <MolWeight> (3,933)
470.52304

>  <Cat> (3,933)
E2843

>  <Name> (3,933)
Poseltinib

>  <Synonyms> (3,933)
HM71224, LY3337641

>  <Target> (3,933)
BTK

>  <Form> (3,933)
Free base

>  <CAS> (3,933)
1353552-97-2

>  <URL> (3,933)
http://www.selleckchem.com/products/poseltinib.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,934)
9031

>  <Formula> (3,934)
C164H286N66O40

>  <MolWeight> (3,934)
3822.44384

>  <Cat> (3,934)
P1106

>  <Name> (3,934)
D-JNKI-1

>  <Synonyms> (3,934)
AM-111, XG-102, Brimapitide

>  <Target> (3,934)
JAK

>  <Form> (3,934)
Free base

>  <CAS> (3,934)
1445179-97-4

>  <URL> (3,934)
http://www.selleckchem.com/products/d-jnki-1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,935)
9035

>  <Formula> (3,935)
C44H71N13O13

>  <MolWeight> (3,935)
990.11384

>  <Cat> (3,935)
P1150

>  <Name> (3,935)
Saralasin Acetate

>  <Target> (3,935)
RAAS

>  <Form> (3,935)
Acetate

>  <CAS> (3,935)
39698-78-7

>  <URL> (3,935)
http://www.selleckchem.com/products/saralasin-acetate.html

$$$$

csChFnd80/04092413262D

 49 51  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (3,936)
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>  <Name> (3,936)
Difelikefalin

>  <Target> (3,936)
Opioid Receptor

>  <Form> (3,936)
Free base

>  <CAS> (3,936)
1024828-77-0

>  <URL> (3,936)
http://www.selleckchem.com/products/difelikefalin.html

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M  END
>  <Mol_ID> (3,937)
9037

>  <Formula> (3,937)
C45H62N10O6

>  <MolWeight> (3,937)
839.03718

>  <Cat> (3,937)
P1208

>  <Name> (3,937)
PMX 205

>  <Synonyms> (3,937)
N/A

>  <Target> (3,937)
CD markers

>  <Form> (3,937)
Free base

>  <CAS> (3,937)
514814-49-4

>  <URL> (3,937)
http://www.selleckchem.com/products/pmx-205.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,938)
9038

>  <Formula> (3,938)
C9H13N3O6

>  <MolWeight> (3,938)
259.21602

>  <Cat> (3,938)
S0833

>  <Name> (3,938)
EIDD-1931

>  <Synonyms> (3,938)
Beta-d-N4-hydroxycytidine, ¦Â-d-N4-hydroxycytidine, NHC

>  <Target> (3,938)
COVID-19,SARS-CoV

>  <Form> (3,938)
Free base

>  <CAS> (3,938)
3258-02-4

>  <URL> (3,938)
http://www.selleckchem.com/products/eidd-1931.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,939)
9039

>  <Formula> (3,939)
C18H20N2O2S

>  <MolWeight> (3,939)
328.4286

>  <Cat> (3,939)
S3406

>  <Name> (3,939)
LDN-192960

>  <Synonyms> (3,939)
N/A

>  <Target> (3,939)
DYRK,Haspin Kinase

>  <Form> (3,939)
Free base

>  <CAS> (3,939)
184582-62-5

>  <URL> (3,939)
http://www.selleckchem.com/products/ldn-192960.html

$$$$

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101 95  0  0  0  0  0  0  0  0999 V2000
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M  CFW  50 BOND_GSTEREO 4
M  END
>  <Mol_ID> (3,940)
9041

>  <Formula> (3,940)
C31H43N3Na10O49S8

>  <MolWeight> (3,940)
1728.08152

>  <Cat> (3,940)
S3736

>  <Name> (3,940)
Fondaparinux Sodium (Org 31540)

>  <Synonyms> (3,940)
Natural heparin pentasaccharide Sodium, Fondaparin sodium, SR-90107A

>  <Target> (3,940)
Factor Xa

>  <Form> (3,940)
Sodium salt

>  <CAS> (3,940)
114870-03-0

>  <URL> (3,940)
http://www.selleckchem.com/products/fondaparinux-sodium.html

$$$$

csChFnd80/04092413262D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,941)
9042

>  <Formula> (3,941)
C10H13NO3

>  <MolWeight> (3,941)
195.21512

>  <Cat> (3,941)
S5797

>  <Name> (3,941)
Metyrosine

>  <Synonyms> (3,941)
¦Á-Methyltyrosine

>  <Target> (3,941)
Hydroxylase

>  <Form> (3,941)
Free base

>  <CAS> (3,941)
672-87-7

>  <URL> (3,941)
http://www.selleckchem.com/products/metyrosine.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,942)
9044

>  <Formula> (3,942)
C93H144ClN23O21S2

>  <MolWeight> (3,942)
2019.86296

>  <Cat> (3,942)
S8164

>  <Name> (3,942)
YAP-TEAD Inhibitor 1 (Peptide 17)

>  <Synonyms> (3,942)
N/A

>  <Target> (3,942)
TEAD,YAP

>  <Form> (3,942)
Free base

>  <CAS> (3,942)
1659305-78-8

>  <URL> (3,942)
http://www.selleckchem.com/products/yap-tead-inhibitor-1-peptide-17.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,943)
9045

>  <Formula> (3,943)
C108H206N52O24

>  <MolWeight> (3,943)
2617.12524

>  <Cat> (3,943)
S8187

>  <Name> (3,943)
ReACp53

>  <Synonyms> (3,943)
N/A

>  <Target> (3,943)
p53

>  <Form> (3,943)
Free base

>  <URL> (3,943)
http://www.selleckchem.com/products/reacp53.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,944)
9046

>  <Formula> (3,944)
C223H330N80O51

>  <MolWeight> (3,944)
4947.5117

>  <Cat> (3,944)
S8197

>  <Name> (3,944)
APTSTAT3-9R

>  <Synonyms> (3,944)
N/A

>  <Target> (3,944)
STAT

>  <Form> (3,944)
Free base

>  <URL> (3,944)
http://www.selleckchem.com/products/aptstat3-9r.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,945)
9047

>  <Formula> (3,945)
C182H300N56O45S

>  <MolWeight> (3,945)
4024.7426

>  <Cat> (3,945)
S8416

>  <Name> (3,945)
PACAP 6-38

>  <Synonyms> (3,945)
N/A

>  <Target> (3,945)
cAMP

>  <Form> (3,945)
Free base

>  <CAS> (3,945)
143748-18-9

>  <URL> (3,945)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,946)
9048

>  <Formula> (3,946)
C62H88N14O10

>  <MolWeight> (3,946)
1189.44992

>  <Cat> (3,946)
S8505

>  <Name> (3,946)
LY2510924

>  <Synonyms> (3,946)
N/A

>  <Target> (3,946)
CXCR

>  <Form> (3,946)
Free base

>  <CAS> (3,946)
1088715-84-7

>  <URL> (3,946)
http://www.selleckchem.com/products/ly2510924.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,947)
9049

>  <Formula> (3,947)
C66H99N23O17S2

>  <MolWeight> (3,947)
1550.76616

>  <Cat> (3,947)
S8522

>  <Name> (3,947)
Compstatin

>  <Synonyms> (3,947)
N/A

>  <Target> (3,947)
Complement System

>  <Form> (3,947)
Free base

>  <CAS> (3,947)
206645-99-0

>  <URL> (3,947)
http://www.selleckchem.com/products/compstatin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,948)
9050

>  <Formula> (3,948)
C237H370N66O69S

>  <MolWeight> (3,948)
5279.9395

>  <Cat> (3,948)
S8554

>  <Name> (3,948)
Super-TDU

>  <Synonyms> (3,948)
N/A

>  <Target> (3,948)
TEAD,YAP

>  <Form> (3,948)
Free base

>  <CAS> (3,948)
1599441-71-0

>  <URL> (3,948)
http://www.selleckchem.com/products/super-tdu.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,949)
9052

>  <Formula> (3,949)
C84H118N24O21S2

>  <MolWeight> (3,949)
1864.11392

>  <Cat> (3,949)
S9725

>  <Name> (3,949)
Balixafortide (POL6326)

>  <Synonyms> (3,949)
N/A

>  <Target> (3,949)
CXCR

>  <Form> (3,949)
Free base

>  <CAS> (3,949)
1051366-32-5

>  <URL> (3,949)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/04092413262D

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>  <Formula> (3,950)
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>  <Cat> (3,950)
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>  <Name> (3,950)
Tertiapin-Q

>  <Synonyms> (3,950)
TPNQ

>  <Target> (3,950)
Potassium Channel

>  <Form> (3,950)
Free base

>  <CAS> (3,950)
910044-56-3

>  <URL> (3,950)
http://www.selleckchem.com/products/tertiapin-q.html

$$$$

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9059

>  <Formula> (3,951)
C32H36N8O2

>  <MolWeight> (3,951)
564.68064

>  <Cat> (3,951)
S3570

>  <Name> (3,951)
ARRY-382

>  <Synonyms> (3,951)
N/A

>  <Target> (3,951)
CSF-1R

>  <Form> (3,951)
Free base

>  <CAS> (3,951)
1313407-95-2

>  <URL> (3,951)
http://www.selleckchem.com/products/arry-382.html

$$$$

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>  <Mol_ID> (3,952)
9060

>  <Formula> (3,952)
C24H29ClN6O3

>  <MolWeight> (3,952)
484.97846

>  <Cat> (3,952)
S6937

>  <Name> (3,952)
BI-3802

>  <Synonyms> (3,952)
N/A

>  <Target> (3,952)
Bcl-6

>  <Form> (3,952)
Free base

>  <CAS> (3,952)
2166387-65-9

>  <URL> (3,952)
http://www.selleckchem.com/products/bi-3802.html

$$$$

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M  END
>  <Mol_ID> (3,953)
9061

>  <Formula> (3,953)
C62H84N14O6

>  <MolWeight> (3,953)
1121.42056

>  <Cat> (3,953)
S7089

>  <Name> (3,953)
SM-164

>  <Synonyms> (3,953)
N/A

>  <Target> (3,953)
IAP

>  <Form> (3,953)
Free base

>  <CAS> (3,953)
957135-43-2

>  <URL> (3,953)
http://www.selleckchem.com/products/sm-164.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,954)
9062

>  <Formula> (3,954)
C18H24N2O4S

>  <MolWeight> (3,954)
364.45916

>  <Cat> (3,954)
S9464

>  <Name> (3,954)
Tranylcypromine Sulfate

>  <Synonyms> (3,954)
Parnate

>  <Target> (3,954)
MAO

>  <Form> (3,954)
Sulfate

>  <CAS> (3,954)
13492-01-8

>  <URL> (3,954)
http://www.selleckchem.com/products/tranylcypromine-sulfate.html

$$$$

csChFnd80/04092413262D

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N/A

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c-RET,Src

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Free base

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2359650-19-2

>  <URL> (3,955)
http://www.selleckchem.com/products/tpx-0046.html

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Wnt/beta-catenin

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>  <CAS> (3,956)
686772-17-8

>  <URL> (3,956)
http://www.selleckchem.com/products/iwp-4.html

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>  <Formula> (3,957)
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>  <Synonyms> (3,957)
N/A

>  <Target> (3,957)
TAK1

>  <Form> (3,957)
Free base

>  <CAS> (3,957)
2767422-72-8

>  <URL> (3,957)
http://www.selleckchem.com/products/hs-276.html

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>  <Formula> (3,958)
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>  <CAS> (3,958)
1835283-94-7

>  <URL> (3,958)
http://www.selleckchem.com/products/pan-ras-in-1.html

$$$$

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M  END
>  <Mol_ID> (3,959)
9067

>  <Formula> (3,959)
C20H18N6O3

>  <MolWeight> (3,959)
390.39532

>  <Cat> (3,959)
E2818

>  <Name> (3,959)
MARK4 inhibitor 1

>  <Target> (3,959)
AMPK

>  <Form> (3,959)
Free base

>  <CAS> (3,959)
2271081-58-2

>  <URL> (3,959)
http://www.selleckchem.com/products/mark4-inhibitor-1.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 21  3  1  0  0  0  0
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 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
  8 15  1  0  0  0  0
 14  8  1  0  0  0  0
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 15 11  1  0  0  0  0
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M  END
>  <Mol_ID> (3,960)
9068

>  <Formula> (3,960)
C12H6N2O8SSr2

>  <MolWeight> (3,960)
513.48964

>  <Cat> (3,960)
S2050

>  <Name> (3,960)
Strontium Ranelate

>  <Synonyms> (3,960)
N/A

>  <Target> (3,960)
Calcium Channel

>  <Form> (3,960)
Free base

>  <CAS> (3,960)
135459-87-9

>  <URL> (3,960)
http://www.selleckchem.com/products/strontium-ranelate-protelos.html

$$$$

csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,961)
9075

>  <Formula> (3,961)
C20H20N2O3

>  <MolWeight> (3,961)
336.3844

>  <Cat> (3,961)
S0736

>  <Name> (3,961)
AG 556

>  <Synonyms> (3,961)
N/A

>  <Target> (3,961)
EGFR

>  <Form> (3,961)
Free base

>  <CAS> (3,961)
133550-41-1

>  <URL> (3,961)
http://www.selleckchem.com/products/ag-556.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,962)
9076

>  <Formula> (3,962)
C22H20ClN7O

>  <MolWeight> (3,962)
433.8935

>  <Cat> (3,962)
S0849

>  <Name> (3,962)
PF-06446846

>  <Synonyms> (3,962)
N/A

>  <Target> (3,962)
PCSK9

>  <Form> (3,962)
Free base

>  <CAS> (3,962)
1632250-49-7

>  <URL> (3,962)
http://www.selleckchem.com/products/pf-06446846.html

$$$$

csChFnd80/04092413262D

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M  END
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>  <Formula> (3,963)
C26H20O10

>  <MolWeight> (3,963)
492.431

>  <Cat> (3,963)
S0922

>  <Name> (3,963)
Salvianolic acid C

>  <Synonyms> (3,963)
N/A

>  <Target> (3,963)
P450 (e.g. CYP17)

>  <Form> (3,963)
Free base

>  <CAS> (3,963)
115841-09-3

>  <URL> (3,963)
http://www.selleckchem.com/products/salvianolic-acid-c.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,964)
9081

>  <Formula> (3,964)
C19H21ClF2N4O

>  <MolWeight> (3,964)
394.8460464

>  <Cat> (3,964)
S3510

>  <Name> (3,964)
NLX-101

>  <Synonyms> (3,964)
F-15599

>  <Target> (3,964)
5-HT Receptor

>  <Form> (3,964)
Free base

>  <CAS> (3,964)
635323-95-4

>  <URL> (3,964)
http://www.selleckchem.com/products/nlx-101.html

$$$$

csChFnd80/04092413262D

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9083

>  <Formula> (3,965)
C28H32N4O2S

>  <MolWeight> (3,965)
488.64428

>  <Cat> (3,965)
S8513

>  <Name> (3,965)
JNJ-47965567

>  <Target> (3,965)
P2 Receptor

>  <Form> (3,965)
Free base

>  <CAS> (3,965)
1428327-31-4

>  <URL> (3,965)
https://www.selleckchem.com/products/jnj-47965567.html

$$$$

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>  <Mol_ID> (3,966)
9084

>  <Formula> (3,966)
C20H19N3O3

>  <MolWeight> (3,966)
349.38316

>  <Cat> (3,966)
S9622

>  <Name> (3,966)
LDC7559

>  <Synonyms> (3,966)
N/A

>  <Target> (3,966)
Pyroptosis

>  <Form> (3,966)
Free base

>  <CAS> (3,966)
2407782-01-6

>  <URL> (3,966)
http://www.selleckchem.com/products/ldc7559.html

$$$$

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CYP450

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Acetate

>  <CAS> (3,968)
2919-66-6

>  <URL> (3,968)
http://www.selleckchem.com/products/melengestrol-acetate.html

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csChFnd80/04092413262D

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9087

>  <Formula> (3,969)
C17H18N2O2

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282.33702

>  <Cat> (3,969)
E1069

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M2912

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MSC2504877

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PARP,Wnt/beta-catenin

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Free base

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1460286-21-8

>  <URL> (3,969)
http://www.selleckchem.com/products/M2912.html

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>  <Formula> (3,970)
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>  <MolWeight> (3,970)
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GNE-9815

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>  <CAS> (3,970)
2729996-45-4

>  <URL> (3,970)
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>  <Formula> (3,971)
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2490284-18-7

>  <URL> (3,971)
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csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   10.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,972)
9090

>  <Formula> (3,972)
C24H23N5O

>  <MolWeight> (3,972)
397.47232

>  <Cat> (3,972)
E1125

>  <Name> (3,972)
A-443654

>  <Target> (3,972)
Akt

>  <Form> (3,972)
Free base

>  <CAS> (3,972)
552325-16-3

>  <URL> (3,972)
https://www.selleckchem.com/products/a-443654.html

$$$$

csChFnd80/04092413262D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,973)
9092

>  <Formula> (3,973)
C25H26N8O

>  <MolWeight> (3,973)
454.52694

>  <Cat> (3,973)
E1191

>  <Name> (3,973)
GDC-1971

>  <Synonyms> (3,973)
compound 199

>  <Target> (3,973)
phosphatase

>  <Form> (3,973)
Free base

>  <CAS> (3,973)
2377352-49-1

>  <URL> (3,973)
https://www.selleckchem.com/products/gdc-1971.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,974)
9093

>  <Formula> (3,974)
C17H17FN2O4S

>  <MolWeight> (3,974)
364.3912832

>  <Cat> (3,974)
E1239

>  <Name> (3,974)
Apararenone

>  <Synonyms> (3,974)
MT-3995

>  <Target> (3,974)
Mineralocorticoid Receptor

>  <Form> (3,974)
Free base

>  <CAS> (3,974)
945966-46-1

>  <URL> (3,974)
https://www.selleckchem.com/products/apararenone.html

$$$$

csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,975)
9094

>  <Formula> (3,975)
C15H28O3

>  <MolWeight> (3,975)
256.38102

>  <Cat> (3,975)
E1244

>  <Name> (3,975)
FINO2

>  <Target> (3,975)
Peroxidases

>  <Form> (3,975)
Free base

>  <CAS> (3,975)
869298-31-7

>  <URL> (3,975)
https://www.selleckchem.com/products/fino2.html

$$$$

csChFnd80/04092413262D

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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,976)
9095

>  <Formula> (3,976)
C15H18BrN3O3

>  <MolWeight> (3,976)
368.22572

>  <Cat> (3,976)
E1247

>  <Name> (3,976)
SR95531

>  <Synonyms> (3,976)
Gabazine

>  <Target> (3,976)
GABA Receptor

>  <Form> (3,976)
Free base

>  <CAS> (3,976)
104104-50-9

>  <URL> (3,976)
https://www.selleckchem.com/products/sr95531.html

$$$$

csChFnd80/04092413262D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,977)
9097

>  <Formula> (3,977)
C15H23NO2S

>  <MolWeight> (3,977)
281.41362

>  <Cat> (3,977)
E1258

>  <Name> (3,977)
Pridopidine

>  <Synonyms> (3,977)
ACR16, ASP2314, FR310826

>  <Target> (3,977)
Dopamine Receptor

>  <Form> (3,977)
Free base

>  <CAS> (3,977)
346688-38-8

>  <URL> (3,977)
https://www.selleckchem.com/products/pridopidine.html

$$$$

csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
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  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (3,978)
9098

>  <Formula> (3,978)
C8H4N4O6

>  <MolWeight> (3,978)
252.14056

>  <Cat> (3,978)
E1259

>  <Name> (3,978)
DNQX

>  <Synonyms> (3,978)
FG 9041

>  <Target> (3,978)
Calcium Channel,GluR

>  <Form> (3,978)
Free base

>  <CAS> (3,978)
2379-57-9

>  <URL> (3,978)
https://www.selleckchem.com/products/dnqx.html

$$$$

csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,979)
9101

>  <Formula> (3,979)
C18H19ClFN3O2

>  <MolWeight> (3,979)
363.8137632

>  <Cat> (3,979)
E2370

>  <Name> (3,979)
CDK-IN-2

>  <Synonyms> (3,979)
CDK inhibitor II

>  <Target> (3,979)
CDK

>  <Form> (3,979)
Free base

>  <CAS> (3,979)
1269815-17-9

>  <URL> (3,979)
https://www.selleckchem.com/products/cdk-in-2.html

$$$$

csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,980)
9102

>  <Formula> (3,980)
C27H35N5O3

>  <MolWeight> (3,980)
477.5985

>  <Cat> (3,980)
E2372

>  <Name> (3,980)
p38-¦Á MAPK-IN-1

>  <Target> (3,980)
p38 MAPK

>  <Form> (3,980)
Free base

>  <CAS> (3,980)
443913-15-3

>  <URL> (3,980)
https://www.selleckchem.com/products/p38-alpha-mapk-in-1.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,981)
9103

>  <Formula> (3,981)
C20H13ClF2N4O4S

>  <MolWeight> (3,981)
478.8564264

>  <Cat> (3,981)
E2375

>  <Name> (3,981)
PI3K/mTOR Inhibitor-2

>  <Target> (3,981)
mTOR,PI3K

>  <Form> (3,981)
Free base

>  <CAS> (3,981)
1848242-58-9

>  <URL> (3,981)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,982)
9104

>  <Formula> (3,982)
C17H19Cl2N5O4S

>  <MolWeight> (3,982)
460.33486

>  <Cat> (3,982)
E2404

>  <Name> (3,982)
NVP-LCQ195

>  <Synonyms> (3,982)
LCQ-195, AT9311

>  <Target> (3,982)
CDK

>  <Form> (3,982)
Free base

>  <CAS> (3,982)
902156-99-4

>  <URL> (3,982)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

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M  END
>  <Mol_ID> (3,983)
9105

>  <Formula> (3,983)
C28H27N7O2

>  <MolWeight> (3,983)
493.55968

>  <Cat> (3,983)
E2653

>  <Name> (3,983)
JNK-IN-7

>  <Target> (3,983)
ATF/CREB & c-Fos/c-Jun,JNK

>  <Form> (3,983)
Free base

>  <CAS> (3,983)
1408064-71-0

>  <URL> (3,983)
https://www.selleckchem.com/products/jnk-in-7.html

$$$$

csChFnd80/04092413262D

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>  <Mol_ID> (3,984)
9106

>  <Formula> (3,984)
C6H10O8

>  <MolWeight> (3,984)
210.1388

>  <Cat> (3,984)
E2694

>  <Name> (3,984)
D-Saccharic acid 1,4-lactone monohydrate

>  <Target> (3,984)
Others

>  <Form> (3,984)
Monohydrate

>  <CAS> (3,984)
61278-30-6

>  <URL> (3,984)
http://www.selleckchem.com/products/d-saccharic-acid-1-4-lactone-monohydrate.html

$$$$

csChFnd80/04092413262D

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9107

>  <Formula> (3,985)
C15H10BrN3O2S

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E2805

>  <Name> (3,985)
WAY-320461

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FAK

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Free base

>  <CAS> (3,985)
491839-65-7

>  <URL> (3,985)
https://www.selleckchem.com/products/way-320461.html

$$$$

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259870-32-1

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1093861-60-9

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M  END
>  <Mol_ID> (3,989)
9116

>  <Formula> (3,989)
C79H131N31O24S4

>  <MolWeight> (3,989)
2027.33874

>  <Cat> (3,989)
P1234

>  <Name> (3,989)
Apamin

>  <Target> (3,989)
Potassium Channel,TGF-beta/Smad

>  <Form> (3,989)
Free base

>  <CAS> (3,989)
24345-16-2

>  <URL> (3,989)
https://www.selleckchem.com/products/apamin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,990)
9117

>  <Formula> (3,990)
C4H9N3O2

>  <MolWeight> (3,990)
131.13316

>  <Cat> (3,990)
E1223

>  <Name> (3,990)
RGX-202

>  <Target> (3,990)
Apoptosis related

>  <Form> (3,990)
Free base

>  <CAS> (3,990)
353-09-3

>  <URL> (3,990)
https://www.selleckchem.com/products/rgx-202.html

$$$$

csChFnd80/04092413262D

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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,991)
9118

>  <Formula> (3,991)
C30H27N5O2

>  <MolWeight> (3,991)
489.56768

>  <Cat> (3,991)
S9872

>  <Name> (3,991)
AG-270

>  <Target> (3,991)
MAT2A

>  <Form> (3,991)
Free base

>  <CAS> (3,991)
2201056-66-6

>  <URL> (3,991)
https://www.selleckchem.com/products/ag-270.html

$$$$

csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  9 29  2  0  0  0  0
 21 30  3  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,992)
9119

>  <Formula> (3,992)
C25H27N5O4S

>  <MolWeight> (3,992)
493.57798

>  <Cat> (3,992)
S2221

>  <Name> (3,992)
Apatinib (YN968D1)?mesylate

>  <Synonyms> (3,992)
YN968D1, Rivoceranib

>  <Target> (3,992)
VEGFR

>  <Form> (3,992)
Mesylate

>  <CAS> (3,992)
1218779-75-9

>  <URL> (3,992)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$
(-)-Carvone
csChFnd80/04092413262D

 11 11  0  0  1  0  0  0  0  0999 V2000
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6201    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  1  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (3,993)
9124

>  <Formula> (3,993)
C10H14O

>  <MolWeight> (3,993)
150.21756

>  <Cat> (3,993)
E4298

>  <Name> (3,993)
(-)-Carvone

>  <Synonyms> (3,993)
(-)-Carvone

>  <Target> (3,993)
Others

>  <Form> (3,993)
free base

>  <CAS> (3,993)
6485-40-1

>  <URL> (3,993)
https://www.selleckchem.com/products/carvone.html

$$$$
(2S,3R)-1-[3-Cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-meth...
csChFnd80/04092413262D

 30 32  0  0  1  0  0  0  0  0999 V2000
    8.7221    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2284    3.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2462    4.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4186    0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.5646    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  3  0  0  0  0
  5 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 19  1  0  0  0  0
 15  1  1  6  0  0  0
 15 17  1  0  0  0  0
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 17  7  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,994)
9609

>  <Formula> (3,994)
C21H21F3N4O2

>  <MolWeight> (3,994)
418.4122496

>  <Cat> (3,994)
S9936

>  <Name> (3,994)
ART558

>  <Target> (3,994)
DNA/RNA Synthesis

>  <Form> (3,994)
Free base

>  <CAS> (3,994)
2603528-97-6

>  <URL> (3,994)
https://www.selleckchem.com/products/art558.html

$$$$
8-Quinolinecarbonitrile, 5-[(3R,5S)-3-amino-5-(trifluoromethyl)-1-piperidinyl...
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
   10.5739    5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    5.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9538    8.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1037    4.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1037    6.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337    5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21  3  1  1  0  0  0
 21 23  1  0  0  0  0
 22  7  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,995)
9610

>  <Formula> (3,995)
C16H16ClF3N4

>  <MolWeight> (3,995)
356.7732496

>  <Cat> (3,995)
S9931

>  <Name> (3,995)
Enpatoran Hydrochloride

>  <Synonyms> (3,995)
M5049 hydrochloride

>  <Target> (3,995)
TLR

>  <Form> (3,995)
Hydrochloride

>  <CAS> (3,995)
2101945-93-9

>  <URL> (3,995)
https://www.selleckchem.com/products/enpatoran-hydrochloride.html

$$$$
2-Methyl-1-[5,6,7,8-tetrahydro-4-[(phenylmethyl)amino]pyrido[2,3-d]pyrimidin-...
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3523    7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8163    6.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8342    8.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7427    4.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2186    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4969    6.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2796    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0031    7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0021    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,996)
9611

>  <Formula> (3,996)
C24H24N6O

>  <MolWeight> (3,996)
412.48696

>  <Cat> (3,996)
S9865

>  <Name> (3,996)
CB-5339

>  <Target> (3,996)
p97

>  <Form> (3,996)
Free base

>  <CAS> (3,996)
1863952-15-1

>  <URL> (3,996)
https://www.selleckchem.com/products/cb-5339.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,997)
9612

>  <Formula> (3,997)
C41H39N7O4

>  <MolWeight> (3,997)
693.79286

>  <Cat> (3,997)
S9863

>  <Name> (3,997)
INCB086550

>  <Synonyms> (3,997)
PD-1/PD-L1-IN-8

>  <Target> (3,997)
PD-1/PD-L1

>  <Form> (3,997)
Free base

>  <CAS> (3,997)
2230911-59-6

>  <URL> (3,997)
https://www.selleckchem.com/products/incb084550.html

$$$$
2,3-Dihydroxy-6-methyl-7-(phenylmethyl)-4-propyl-1-naphthalenecarboxylic acid
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,998)
9613

>  <Formula> (3,998)
C22H22O4

>  <MolWeight> (3,998)
350.40768

>  <Cat> (3,998)
S8928

>  <Name> (3,998)
FX11

>  <Synonyms> (3,998)
LDHA Inhibitor FX11

>  <Target> (3,998)
LDH

>  <Form> (3,998)
Free base

>  <CAS> (3,998)
213971-34-7

>  <URL> (3,998)
https://www.selleckchem.com/products/fx11.html

$$$$
2105904-82-1.MOL
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (3,999)
9614

>  <Formula> (3,999)
C20H24ClFN4O9P2

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CD markers

>  <Form> (3,999)
Free base

>  <CAS> (3,999)
2105904-82-1

>  <URL> (3,999)
https://www.selleckchem.com/products/ab680.html

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Olcegepant
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9615

>  <Formula> (4,000)
C38H47Br2N9O5

>  <MolWeight> (4,000)
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>  <Cat> (4,000)
S8212

>  <Name> (4,000)
Olcegepant

>  <Synonyms> (4,000)
BIBN4096; BIBN4096BS

>  <Target> (4,000)
CGRP Receptor

>  <Form> (4,000)
Free base

>  <CAS> (4,000)
204697-65-4

>  <URL> (4,000)
https://www.selleckchem.com/products/olcegepant.html

$$$$
0Chemicalbook496791-37-8.MOL
csChFnd80/04092413262D

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9616

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C21H27N5O5S

>  <MolWeight> (4,001)
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>  <Cat> (4,001)
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AR-C155858

>  <Target> (4,001)
MCT

>  <Form> (4,001)
Free base

>  <CAS> (4,001)
496791-37-8

>  <URL> (4,001)
https://www.selleckchem.com/products/ar-c155858.html

$$$$
5-(2,4-Dihydroxyphenyl)-2,4-dihydro-4-(4-methylphenyl)-3H-1,2,4-triazol-3-one
csChFnd80/04092413262D

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C15H13N3O3

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>  <Name> (4,002)
KPLH1130

>  <Target> (4,002)
Carbohydrate Metabolism

>  <Form> (4,002)
Free base

>  <CAS> (4,002)
906669-07-6

>  <URL> (4,002)
https://www.selleckchem.com/products/kplh1130.html

$$$$
3-[4-Hydroxy-3-[5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-3-(pentyloxy)-2-naphth...
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    0.6770   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6071    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3771   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172   10.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6872    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  3  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (4,003)
9619

>  <Formula> (4,003)
C28H36O4

>  <MolWeight> (4,003)
436.58304

>  <Cat> (4,003)
S2833

>  <Name> (4,003)
UVI 3003

>  <Target> (4,003)
Retinoid Receptor

>  <Form> (4,003)
Free base

>  <CAS> (4,003)
847239-17-2

>  <URL> (4,003)
https://www.selleckchem.com/products/uvi-3003.html

$$$$
Dobutamine hydrochloride
csChFnd80/04092413262D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.1600    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.8747    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.7800    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,004)
9621

>  <Formula> (4,004)
C18H24ClNO3

>  <MolWeight> (4,004)
337.84106

>  <Cat> (4,004)
S1423

>  <Name> (4,004)
Dobutamine HCl

>  <Synonyms> (4,004)
Dobutrex

>  <Target> (4,004)
Adrenergic Receptor

>  <Form> (4,004)
Hydrochloride

>  <CAS> (4,004)
49745-95-1

>  <URL> (4,004)
https://www.selleckchem.com/products/Dobutamine-hydrochloride.html

$$$$
3-[[4-(2-Pyridinyl)-2-thiazolyl]amino]phenol
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    8.3659    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7008    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    2.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8712    0.7785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    0.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3671    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,005)
9622

>  <Formula> (4,005)
C14H11N3OS

>  <MolWeight> (4,005)
269.32164

>  <Cat> (4,005)
S0984

>  <Name> (4,005)
KCC-07

>  <Target> (4,005)
Others

>  <Form> (4,005)
Free base

>  <CAS> (4,005)
315702-75-1

>  <URL> (4,005)
https://www.selleckchem.com/products/kcc-07.html

$$$$
Î±,Î±-Diphenyl-4-[(3-pyridinylmethylene)amino]-1-piperazinepentanenitrile
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.0012    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    5.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    8.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    7.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  3  0  0  0  0
  4  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  3  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  CFW   8 B_NG_STER 3
M  END
>  <Mol_ID> (4,006)
9623

>  <Formula> (4,006)
C27H29N5

>  <MolWeight> (4,006)
423.55266

>  <Cat> (4,006)
S0886

>  <Name> (4,006)
SC-26196

>  <Target> (4,006)
Others

>  <Form> (4,006)
Free base

>  <CAS> (4,006)
218136-59-5

>  <URL> (4,006)
https://www.selleckchem.com/products/sc-26196.html

$$$$
2-(2-Hexylcyclopentylidene)hydrazinecarbothioamide
csChFnd80/04092413262D

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.3751    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9151    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9952    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5352    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    3.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    3.1007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    5.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    2.4374    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0736    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  3  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (4,007)
9624

>  <Formula> (4,007)
C12H23N3S

>  <MolWeight> (4,007)
241.39612

>  <Cat> (4,007)
S0857

>  <Name> (4,007)
BLT-1

>  <Synonyms> (4,007)
Block lipid transport-1

>  <Target> (4,007)
Others

>  <Form> (4,007)
Free base

>  <CAS> (4,007)
321673-30-7

>  <URL> (4,007)
https://www.selleckchem.com/products/blt-1.html

$$$$
N-[(4-Chlorophenyl)methyl]-1-[(3,5-dichlorophenyl)sulfonyl]-4-piperidinecarbo...
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3348    4.6201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0034    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    9.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,008)
9625

>  <Formula> (4,008)
C19H19Cl3N2O3S

>  <MolWeight> (4,008)
461.78976

>  <Cat> (4,008)
S0755

>  <Name> (4,008)
SLC13A5-IN-1

>  <Target> (4,008)
Sodium Channel

>  <Form> (4,008)
Free base

>  <CAS> (4,008)
2227548-95-8

>  <URL> (4,008)
https://www.selleckchem.com/products/slc13a5-in-1.html

$$$$

csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  CFW   4 B_NG_STER 3
M  END
>  <Mol_ID> (4,009)
9628

>  <Formula> (4,009)
C24H19BFNO5S

>  <MolWeight> (4,009)
463.2857632

>  <Cat> (4,009)
S0424

>  <Name> (4,009)
HA130

>  <Target> (4,009)
PDE

>  <Form> (4,009)
Free base

>  <CAS> (4,009)
1229652-21-4

>  <URL> (4,009)
https://www.selleckchem.com/products/ha130.html

$$$$
1-[(3Î±,5Î²)-3-Hydroxy-3-methyl-20-oxo-19-norpregnan-21-yl]-1H-pyrazole-4-carbo..
csChFnd80/04092413262D

 35 39  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,010)
9629

>  <Formula> (4,010)
C25H35N3O2

>  <MolWeight> (4,010)
409.5643

>  <Cat> (4,010)
S0049

>  <Name> (4,010)
Zuranolone (SAGE-217)

>  <Synonyms> (4,010)
SAGE-217, CS-2797

>  <Target> (4,010)
GABA Receptor

>  <Form> (4,010)
Free base

>  <CAS> (4,010)
1632051-40-1

>  <URL> (4,010)
https://www.selleckchem.com/products/zuranolone-sage-217.html

$$$$
(3Î±,5Î²,6Î±,7Î±)-6-Ethyl-24-norcholane-3,7,23-triol
csChFnd80/04092413262D

 33 36  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,011)
9630

>  <Formula> (4,011)
C25H44O3

>  <MolWeight> (4,011)
392.61506

>  <Cat> (4,011)
S0033

>  <Name> (4,011)
BAR502

>  <Synonyms> (4,011)
Compound 30

>  <Target> (4,011)
FXR

>  <Form> (4,011)
Ester

>  <CAS> (4,011)
1612191-86-2

>  <URL> (4,011)
https://www.selleckchem.com/products/bar502.html

$$$$
2-[8-[(2-Benzothiazolylamino)carbonyl]-3,4-dihydro-2(1H)-isoquinolinyl]-5-[3-...
csChFnd80/04092413262D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   25.0773    9.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4843   10.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7301    9.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5692    7.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1370    9.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8055    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5755    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8055    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2654    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2592    6.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4172    5.4957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036    7.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7374    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    5.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    6.7416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497    7.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6958    6.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6108    8.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1026    6.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0176    9.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2635    8.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 19  1  0  0  0  0
  2 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  3  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (4,012)
9632

>  <Formula> (4,012)
C35H32FN5O4S2

>  <MolWeight> (4,012)
669.7880832

>  <Cat> (4,012)
E2926

>  <Name> (4,012)
A-1155463

>  <Target> (4,012)
Bcl-2

>  <Form> (4,012)
Free base

>  <CAS> (4,012)
1235034-55-5

>  <URL> (4,012)
https://www.selleckchem.com/products/a--1155463.html

$$$$
Phenylthiourea
csChFnd80/04092413262D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.6201    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,013)
9643

>  <Formula> (4,013)
C7H8N2S

>  <MolWeight> (4,013)
152.21682

>  <Cat> (4,013)
E2908

>  <Name> (4,013)
1-PHENYL-2-THIOUREA

>  <Synonyms> (4,013)
N-Phenylthiourea, PTU, Phenylthiocarbamide

>  <Target> (4,013)
Tyrosinase

>  <Form> (4,013)
Free base

>  <CAS> (4,013)
103-85-5

>  <URL> (4,013)
https://www.selleckchem.com/products/1-phenyl-2-thiourea.html

$$$$
Thioglycerol
csChFnd80/04092413262D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.6674    1.5400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,014)
9644

>  <Formula> (4,014)
C3H8O2S

>  <MolWeight> (4,014)
108.15942

>  <Cat> (4,014)
E2907

>  <Name> (4,014)
1-Thioglycerol

>  <Synonyms> (4,014)
Mercaptopropanedioltech

>  <Target> (4,014)
Others

>  <Form> (4,014)
Acid

>  <CAS> (4,014)
96-27-5

>  <URL> (4,014)
https://www.selleckchem.com/products/1-thioglycerol.html

$$$$
(-)-Isoproterenol hydrochloride
csChFnd80/04092413262D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.1600    5.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9300    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,015)
9650

>  <Formula> (4,015)
C11H18ClNO3

>  <MolWeight> (4,015)
247.71852

>  <Cat> (4,015)
E2901

>  <Name> (4,015)
(-)-Isoproterenol hydrochloride

>  <Target> (4,015)
Adrenergic Receptor

>  <Form> (4,015)
Hydrochloride

>  <CAS> (4,015)
5984-95-2

>  <URL> (4,015)
https://www.selleckchem.com/products/---isoproterenol-hydrochloride.html

$$$$
N-[(Phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formyl-3-methylbutyl]-L-leucin...
csChFnd80/04092413262D

 34 34  0  0  1  0  0  0  0  0999 V2000
    4.0011    6.9300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 11 16  1  1  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,016)
9651

>  <Formula> (4,016)
C26H41N3O5

>  <MolWeight> (4,016)
475.62084

>  <Cat> (4,016)
E2899

>  <Name> (4,016)
MG132 SSS

>  <Synonyms> (4,016)
Z-Leu-Leu-Leu-al, MG132

>  <Target> (4,016)
Cysteine Protease

>  <Form> (4,016)
Free base

>  <CAS> (4,016)
133407-82-6

>  <URL> (4,016)
https://www.selleckchem.com/products/mg-132-sss.html

$$$$
0Chemicalbook1599440-33-1.MOL
csChFnd80/04092413262D

 36 41  0  0  1  0  0  0  0  0999 V2000
    1.1756    1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.1373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    3.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   -2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0686   -2.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -0.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 19  1  0  0  0  0
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 25 31  2  0  0  0  0
 27 28  1  0  0  0  0
 27 11  1  0  0  0  0
 28 29  1  0  0  0  0
 29  9  1  0  0  0  0
 29  4  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,017)
9655

>  <Formula> (4,017)
C26H24FN3O6

>  <MolWeight> (4,017)
493.4836632

>  <Cat> (4,017)
E2891

>  <Name> (4,017)
Dxd

>  <Synonyms> (4,017)
Exatecan derivative for ADC

>  <Target> (4,017)
Topoisomerase

>  <Form> (4,017)
Free base

>  <CAS> (4,017)
1599440-33-1

>  <URL> (4,017)
https://www.selleckchem.com/products/dxd.html

$$$$
728865-23-4.MOL
csChFnd80/04092413262D

 32 34  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  9  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  3  0  0  0  0
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 25  9  1  0  0  0  0
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M  END
>  <Mol_ID> (4,018)
9656

>  <Formula> (4,018)
C24H27N3O5

>  <MolWeight> (4,018)
437.48828

>  <Cat> (4,018)
E2890

>  <Name> (4,018)
CHIR-090

>  <Target> (4,018)
Antibiotics

>  <Form> (4,018)
Free base

>  <CAS> (4,018)
728865-23-4

>  <URL> (4,018)
https://www.selleckchem.com/products/chir-090.html

$$$$
2108631-19-0.MOL
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,019)
9657

>  <Formula> (4,019)
C17H26ClN3O

>  <MolWeight> (4,019)
323.86084

>  <Cat> (4,019)
E2887

>  <Name> (4,019)
MS023 hydrochloride

>  <Synonyms> (4,019)
Compound 3

>  <Target> (4,019)
PRMT

>  <Form> (4,019)
hydrochloride

>  <CAS> (4,019)
2108631-19-0

>  <URL> (4,019)
https://www.selleckchem.com/products/ms023-hydrochloride.html

$$$$
CB5175767.MOL
csChFnd80/04092413262D

 35 39  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
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  2  3  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,020)
9658

>  <Formula> (4,020)
C25H29FN4O5

>  <MolWeight> (4,020)
484.5199632

>  <Cat> (4,020)
E2886

>  <Name> (4,020)
LY3000328

>  <Synonyms> (4,020)
Z-FL-COCHO, Compound 5

>  <Target> (4,020)
Cysteine Protease

>  <Form> (4,020)
Free base

>  <CAS> (4,020)
1373215-15-6

>  <URL> (4,020)
https://www.selleckchem.com/products/ly3000328.html

$$$$
Methylnaltrexone bromide
csChFnd80/04092413262D

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    8.5485    6.9428    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.2386    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    9.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3305    7.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3103    6.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    3.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    5.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4683    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  1  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  1  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 28  1  6  0  0  0
 14 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,021)
9661

>  <Formula> (4,021)
C21H26BrNO4

>  <MolWeight> (4,021)
436.33944

>  <Cat> (4,021)
E2880

>  <Name> (4,021)
methylnaltrexone bromide

>  <Target> (4,021)
Opioid Receptor

>  <Form> (4,021)
Bromide

>  <CAS> (4,021)
73232-52-7

>  <URL> (4,021)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$
Pemafibrate
csChFnd80/04092413262D

 36 39  0  0  1  0  0  0  0  0999 V2000
    6.6685    6.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   11.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   13.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3337   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   14.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   15.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   15.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    9.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9145    4.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    4.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2085    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   11.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,022)
9665

>  <Formula> (4,022)
C28H30N2O6

>  <MolWeight> (4,022)
490.5476

>  <Cat> (4,022)
E2876

>  <Name> (4,022)
pemafibrate

>  <Synonyms> (4,022)
K-877

>  <Target> (4,022)
PPAR

>  <Form> (4,022)
free base

>  <CAS> (4,022)
848259-27-8

>  <URL> (4,022)
https://www.selleckchem.com/products/pemafibrate.html

$$$$
Levobunolol hydrochloride
csChFnd80/04092413262D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    5.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,023)
9666

>  <Formula> (4,023)
C17H26ClNO3

>  <MolWeight> (4,023)
327.84624

>  <Cat> (4,023)
E2875

>  <Name> (4,023)
Levobunolol(l-Bunolol) hydrochloride

>  <Target> (4,023)
Adrenergic Receptor

>  <Form> (4,023)
hydrochloride

>  <CAS> (4,023)
27912-14-7 

>  <URL> (4,023)
https://www.selleckchem.com/products/levobunolol-l-bunolol-hydrochloride.html

$$$$
445458-19-5.mol
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.8556    0.7812    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -1.7555   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -0.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3430   -1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5805    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2950    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0331   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0331    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136   -1.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697   -0.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  3 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20  5  1  6  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,024)
9667

>  <Formula> (4,024)
C22H32BrNO5

>  <MolWeight> (4,024)
470.39718

>  <Cat> (4,024)
E2874

>  <Name> (4,024)
Sofpironium bromide

>  <Synonyms> (4,024)
BBI 4000

>  <Target> (4,024)
AChR

>  <Form> (4,024)
bromide

>  <CAS> (4,024)
1628106-94-4

>  <URL> (4,024)
https://www.selleckchem.com/products/sofpironium-bromide.html

$$$$
Laropiprant
csChFnd80/04092413262D

 29 32  0  0  1  0  0  0  0  0999 V2000
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    8.5094    1.3336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8431    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0012    9.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    4.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
 10 23  1  0  0  0  0
 11 29  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
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 17 21  1  0  0  0  0
 18  6  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,025)
9668

>  <Formula> (4,025)
C21H19ClFNO4S

>  <MolWeight> (4,025)
435.8962632

>  <Cat> (4,025)
E2873

>  <Name> (4,025)
Laropiprant

>  <Target> (4,025)
Prostaglandin Receptor

>  <Form> (4,025)
free base

>  <CAS> (4,025)
571170-77-9

>  <URL> (4,025)
https://www.selleckchem.com/products/laropiprant.html

$$$$
Trovafloxacin mesylate
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.3100   13.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   15.2894    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4834   12.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   11.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6200   12.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9300    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1452   13.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6098   13.3921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6098   11.8521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9434   12.6221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2361   14.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2361   10.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
 29 32  1  1  0  0  0
 30  8  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,026)
9670

>  <Formula> (4,026)
C21H19F3N4O6S

>  <MolWeight> (4,026)
512.4589696

>  <Cat> (4,026)
E2871

>  <Name> (4,026)
Trovafloxacin Mesylate

>  <Target> (4,026)
TRP Channel

>  <Form> (4,026)
Mesylate

>  <CAS> (4,026)
147059-75-4

>  <URL> (4,026)
https://www.selleckchem.com/products/trovafloxacin-mesylate.html

$$$$
Morphinan-3,14-diol, 4,5-epoxy-6-(3,6,9,12,15,18,21-heptaoxadocos-1-yloxy)-17...
csChFnd80/04092413262D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.4566   10.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761   13.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436   13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6773   13.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0110   13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3448   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6785   13.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3458   13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6796   13.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0133   13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3470   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6806   13.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0145   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3481   13.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6818   13.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3493   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6830   13.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0166   13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6841   13.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685   17.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8056   13.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5371   13.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   11.6591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0740   13.8561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4522   12.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   15.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   13.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   10.9267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0741   10.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2237   15.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425   13.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4107   11.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   16.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   11.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   13.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3425   11.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8421    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31  1  1  6  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 32 47  1  6  0  0  0
 33 40  1  0  0  0  0
 34 38  1  0  0  0  0
 34 41  2  0  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 42  1  0  0  0  0
 36 44  1  0  0  0  0
 36 48  1  1  0  0  0
 37 45  1  0  0  0  0
 39  2  1  1  0  0  0
 39 45  1  0  0  0  0
 40 44  1  0  0  0  0
 41 46  1  0  0  0  0
 43 46  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
M  END
>  <Mol_ID> (4,027)
9672

>  <Formula> (4,027)
C36H55NO15

>  <MolWeight> (4,027)
741.8196

>  <Cat> (4,027)
E2868

>  <Name> (4,027)
Naloxegol Oxalate

>  <Target> (4,027)
Opioid Receptor

>  <Form> (4,027)
Oxalate

>  <CAS> (4,027)
1354744-91-4

>  <URL> (4,027)
https://www.selleckchem.com/products/naloxegol-oxalate.html

$$$$
Benzoic acid, 2-[[3-(2-quinolinylmethoxy)phenyl]amino]-, hydrochloride (1:1)
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.0011    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0032    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,028)
9678

>  <Formula> (4,028)
C23H19ClN2O3

>  <MolWeight> (4,028)
406.86156

>  <Cat> (4,028)
E2671

>  <Name> (4,028)
SR 2640 hydrochloride

>  <Target> (4,028)
Lipoxygenase

>  <Form> (4,028)
hydrochloride

>  <CAS> (4,028)
146662-42-2

>  <URL> (4,028)
https://www.selleckchem.com/products/sr-2640-hydrochloride.html

$$$$
Soyasaponin I
csChFnd80/04092413262D

 69 76  0  0  1  0  0  0  0  0999 V2000
   15.6057   13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7595    8.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4545   13.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4764   10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9598   10.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4865    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   15.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3390   16.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1993   10.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1892   12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6673   11.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0031    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0031    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (4,029)
9679

>  <Formula> (4,029)
C48H78O18

>  <MolWeight> (4,029)
943.12212

>  <Cat> (4,029)
E2456

>  <Name> (4,029)
Soyasaponin Bb

>  <Target> (4,029)
Aldose Reductase

>  <Form> (4,029)
free base

>  <CAS> (4,029)
51330-27-9

>  <URL> (4,029)
https://www.selleckchem.com/products/soyasaponin-bb.html

$$$$
3-[[(3E)-3-[(4-Chlorophenyl)phenylmethylene]-2,3-dihydro-2-oxo-1H-indol-1-yl]...
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376    5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5111    7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4163    9.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1374    6.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,030)
9682

>  <Formula> (4,030)
C29H20ClNO3

>  <MolWeight> (4,030)
465.927

>  <Cat> (4,030)
E2371

>  <Name> (4,030)
YLF-466D

>  <Target> (4,030)
AMPK

>  <Form> (4,030)
free base

>  <CAS> (4,030)
1273323-67-3

>  <URL> (4,030)
https://www.selleckchem.com/products/ylf-466d.html

$$$$
Cyclohexyl N-[5-[2-(acetylamino)-6-benzothiazolyl]-2-methyl-3-pyridinyl]carba...
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,031)
9683

>  <Formula> (4,031)
C22H24N4O3S

>  <MolWeight> (4,031)
424.51596

>  <Cat> (4,031)
E2367

>  <Name> (4,031)
PK68

>  <Target> (4,031)
RIPK1

>  <Form> (4,031)
free base

>  <CAS> (4,031)
2173556-69-7

>  <URL> (4,031)
https://www.selleckchem.com/products/pk68.html

$$$$
N-[[4-[2-[[4-(2-Butyn-1-yloxy)phenyl]sulfonyl]-1-(formylhydroxyamino)ethyl]ph...
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.0100    4.0011    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.0100    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    3.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1600    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 27  1  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,032)
9684

>  <Formula> (4,032)
C21H24N2O7S2

>  <MolWeight> (4,032)
480.55446

>  <Cat> (4,032)
E1386

>  <Name> (4,032)
KP-457

>  <Synonyms> (4,032)
TNF©\¦Á©\converting enzyme

>  <Target> (4,032)
Immunology & Inflammation related

>  <Form> (4,032)
free base

>  <CAS> (4,032)
1365803-52-6

>  <URL> (4,032)
https://www.selleckchem.com/products/kp-457.html

$$$$
N-[[4-(1,1-Dimethylethyl)phenyl]methyl]-N-methyl-L-leucyl-N-(1,1-dimethylethy...
csChFnd80/04092413262D

 44 46  0  0  1  0  0  0  0  0999 V2000
    9.3360    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    9.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6697   10.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   11.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   10.0102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0033    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   12.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   11.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3393    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (4,033)
9685

>  <Formula> (4,033)
C38H53N3O3

>  <MolWeight> (4,033)
599.84572

>  <Cat> (4,033)
E1368

>  <Name> (4,033)
PD173212

>  <Synonyms> (4,033)
Compound 11

>  <Target> (4,033)
Calcium Channel

>  <Form> (4,033)
free base

>  <CAS> (4,033)
217171-01-2

>  <URL> (4,033)
https://www.selleckchem.com/products/pd173212.html

$$$$
0Chemicalbook2387524-59-4.MOL
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.0300   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,034)
9686

>  <Formula> (4,034)
C16H11FN2O2S

>  <MolWeight> (4,034)
314.3341432

>  <Cat> (4,034)
E1351

>  <Name> (4,034)
NF-¦Ê¦¢ activator 1

>  <Synonyms> (4,034)
Compound 32

>  <Target> (4,034)
NF-¦Ê¦¢

>  <Form> (4,034)
free base

>  <CAS> (4,034)
2387524-59-4

>  <URL> (4,034)
https://www.selleckchem.com/products/nf-kb-activator-1.html

$$$$
(6S,9aS)-8-[[6-[3-(4-Ethyl-1-piperazinyl)-1-azetidinyl]-2-pyridinyl]methyl]-6...
csChFnd80/04092413262D

 54 60  0  0  1  0  0  0  0  0999 V2000
    5.3900   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,035)
9687

>  <Formula> (4,035)
C39H48FN9O4

>  <MolWeight> (4,035)
725.8547232

>  <Cat> (4,035)
E1348

>  <Name> (4,035)
E-7386

>  <Target> (4,035)
Epigenetic Reader Domain

>  <Form> (4,035)
free base

>  <CAS> (4,035)
1799824-08-0

>  <URL> (4,035)
https://www.selleckchem.com/products/e-7386.html

$$$$
2-[(4,5-Dihydro-4-oxo-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio]-2-methy...
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,036)
9688

>  <Formula> (4,036)
C15H15N5O2S

>  <MolWeight> (4,036)
329.3769

>  <Cat> (4,036)
E1346

>  <Name> (4,036)
HS94

>  <Synonyms> (4,036)
DAPK3 inhibitor HS94

>  <Target> (4,036)
DAPK

>  <Form> (4,036)
free base

>  <CAS> (4,036)
1892594-93-2

>  <URL> (4,036)
https://www.selleckchem.com/products/hs94.html

$$$$
2-[[1-(3-Fluorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thi...
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,037)
9689

>  <Formula> (4,037)
C15H14FN5O2S

>  <MolWeight> (4,037)
347.3673632

>  <Cat> (4,037)
E1345

>  <Name> (4,037)
HS148

>  <Synonyms> (4,037)
DAPK3 inhibitor HS148

>  <Target> (4,037)
DAPK

>  <Form> (4,037)
Free base

>  <CAS> (4,037)
1892595-16-2

>  <URL> (4,037)
https://www.selleckchem.com/products/hs148.html

$$$$
0Chemicalbook1933514-13-6.MOL
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (4,038)
9690

>  <Formula> (4,038)
C26H26FN5O4

>  <MolWeight> (4,038)
491.5141432

>  <Cat> (4,038)
E1342

>  <Name> (4,038)
Sebetralstat

>  <Synonyms> (4,038)
KVD900

>  <Target> (4,038)
Serine protease

>  <Form> (4,038)
free base

>  <CAS> (4,038)
1933514-13-6

>  <URL> (4,038)
https://www.selleckchem.com/products/sebetralstat-kvd900.html

$$$$
0Chemicalbook1325721-55-8.MOL
csChFnd80/04092413262D

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   -3.5357    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    2.7674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    2.3549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3936    1.5299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  3  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 17  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 18  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,039)
9691

>  <Formula> (4,039)
C21H20F3N5O3S

>  <MolWeight> (4,039)
479.4754096

>  <Cat> (4,039)
E1339

>  <Name> (4,039)
HPPE

>  <Target> (4,039)
Nrf2

>  <Form> (4,039)
free base

>  <CAS> (4,039)
1325721-55-8

>  <URL> (4,039)
https://www.selleckchem.com/products/hppe.html

$$$$
2-Hydroxybenzoic acid 2-[(2-hydroxy-1-naphthalenyl)methylene]hydrazide
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (4,040)
9692

>  <Formula> (4,040)
C18H14N2O3

>  <MolWeight> (4,040)
306.31536

>  <Cat> (4,040)
E1335

>  <Name> (4,040)
SD49-7

>  <Synonyms> (4,040)
2-hydroxy-1-naphthalaldehyde salicyloylhydrazone

>  <Target> (4,040)
Histone Demethylase

>  <Form> (4,040)
free base

>  <CAS> (4,040)
54009-54-0

>  <URL> (4,040)
https://www.selleckchem.com/products/sd49-7.html

$$$$
3,6-Dibromo-Î±-[(dimethylamino)methyl]-9H-carbazole-9-ethanol
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2597    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934    5.9255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9270    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5934    4.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606    5.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606    4.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5944    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    4.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    5.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    5.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    6.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    5.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    8.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (4,041)
9693

>  <Formula> (4,041)
C17H18Br2N2O

>  <MolWeight> (4,041)
426.14562

>  <Cat> (4,041)
E1333

>  <Name> (4,041)
wiskostatin

>  <Target> (4,041)
Others

>  <Form> (4,041)
free base

>  <CAS> (4,041)
253449-04-6

>  <URL> (4,041)
https://www.selleckchem.com/products/wiskostatin.html

$$$$
9-(3-Fluorophenyl)-6,9-dihydro-5-(2-hydroxyethyl)-1,3-dioxolo[4,5-g]furo[3,4-...
csChFnd80/04092413262D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.9582    9.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3359    3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    3.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.2874    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3348    4.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    8.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    7.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    8.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    0.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,042)
9695

>  <Formula> (4,042)
C20H16FNO5

>  <MolWeight> (4,042)
369.3431432

>  <Cat> (4,042)
E1331

>  <Name> (4,042)
SU056

>  <Target> (4,042)
DNA/RNA Synthesis

>  <Form> (4,042)
free base

>  <CAS> (4,042)
2376580-08-2 

>  <URL> (4,042)
https://www.selleckchem.com/products/su056.html

$$$$
309735-96-4.MOL
csChFnd80/04092413262D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.4983    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    1.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11  3  2  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 14 15  1  0  0  0  0
 14 12  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 18 19  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,043)
9696

>  <Formula> (4,043)
C22H18N4

>  <MolWeight> (4,043)
338.40512

>  <Cat> (4,043)
E1330

>  <Name> (4,043)
Usp22i-S02

>  <Synonyms> (4,043)
USP22-IN-1, compound S02

>  <Target> (4,043)
DUB

>  <Form> (4,043)
free base

>  <CAS> (4,043)
309735-96-4

>  <URL> (4,043)
https://www.selleckchem.com/products/usp22i-s02.html

$$$$
N-[3-(4-Chlorophenoxy)-4-methylphenyl]-2-propenamide
csChFnd80/04092413262D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.0800    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,044)
9697

>  <Formula> (4,044)
C16H14ClNO2

>  <MolWeight> (4,044)
287.74086

>  <Cat> (4,044)
E1329

>  <Name> (4,044)
K-975

>  <Target> (4,044)
TEAD

>  <Form> (4,044)
free base

>  <CAS> (4,044)
2563855-03-6

>  <URL> (4,044)
https://www.selleckchem.com/products/k-975.html

$$$$
[N(Z)]-N-[4-(Hydroxymethyl)-3-(phenylmethyl)-2(3H)-thiazolylidene]-1H-pyrrolo...
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6201    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9521    4.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4585    3.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344    2.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9216    3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9081    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889    4.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0205    4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688    6.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257    3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5024    7.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1785    6.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4573    3.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0836    5.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (4,045)
9699

>  <Formula> (4,045)
C19H16N4O2S

>  <MolWeight> (4,045)
364.42094

>  <Cat> (4,045)
E1314

>  <Name> (4,045)
TDI-011536

>  <Target> (4,045)
LATS Inhibitor

>  <Form> (4,045)
free base

>  <CAS> (4,045)
2687970-96-1

>  <URL> (4,045)
https://www.selleckchem.com/products/tdi-011536.html

$$$$
N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
csChFnd80/04092413262D

 30 30  0  0  1  0  0  0  0  0999 V2000
    8.0021    3.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0032    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6694    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    3.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  1  0  0  0
  9 15  1  0  0  0  0
 10 16  1  1  0  0  0
 10 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,046)
9700

>  <Formula> (4,046)
C21H31N3O5S

>  <MolWeight> (4,046)
437.55294

>  <Cat> (4,046)
E1313

>  <Name> (4,046)
N-Formyl-Met-Leu-Phe (fMLP)

>  <Target> (4,046)
FPR

>  <Form> (4,046)
peptide

>  <CAS> (4,046)
59880-97-6

>  <URL> (4,046)
https://www.selleckchem.com/products/n-formyl-met-leu-phe-fmlp.html

$$$$
0Chemicalbook484049-04-9.MOL
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.2010    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489    2.0508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.8948    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7885    0.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8836   -2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,047)
9701

>  <Formula> (4,047)
C18H13FN4O2

>  <MolWeight> (4,047)
336.3198232

>  <Cat> (4,047)
E1312

>  <Name> (4,047)
DPH

>  <Target> (4,047)
Bcr-Abl

>  <Form> (4,047)
free base

>  <CAS> (4,047)
484049-04-9

>  <URL> (4,047)
https://www.selleckchem.com/products/dph.html

$$$$
DPCPX
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.4384    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0584    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8284    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
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 10 13  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,048)
9702

>  <Formula> (4,048)
C16H24N4O2

>  <MolWeight> (4,048)
304.38736

>  <Cat> (4,048)
E1310

>  <Name> (4,048)
DPCPX

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2597933-17-8

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MK-0159

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CD markers

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free base

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2641484-61-7

>  <URL> (4,052)
https://www.selleckchem.com/products/mk-0159.html

$$$$
0Chemicalbook2567914-01-4.MOL
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M  END
>  <Mol_ID> (4,053)
9707

>  <Formula> (4,053)
C20H18N4O5S

>  <MolWeight> (4,053)
426.44572

>  <Cat> (4,053)
E1274

>  <Name> (4,053)
TH1760

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Compound 18

>  <Target> (4,053)
NUDIX

>  <Form> (4,053)
free base

>  <CAS> (4,053)
2567914-01-4

>  <URL> (4,053)
https://www.selleckchem.com/products/th1760.html

$$$$
(3S)-N-[2-[2-(Dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-6-...
csChFnd80/04092413262D

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>  <Mol_ID> (4,054)
9709

>  <Formula> (4,054)
C24H28N4O4

>  <MolWeight> (4,054)
436.50352

>  <Cat> (4,054)
E1261

>  <Name> (4,054)
Chroman 1

>  <Target> (4,054)
ROCK

>  <Form> (4,054)
free base

>  <CAS> (4,054)
1273579-40-0

>  <URL> (4,054)
https://www.selleckchem.com/products/chroman-1.html

$$$$
(-)-2-Amino-5-phosphonovaleric acid
csChFnd80/04092413262D

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>  <Mol_ID> (4,055)
9711

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C5H12NO5P

>  <MolWeight> (4,055)
197.126241

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E1246

>  <Name> (4,055)
D-AP5

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NMDAR

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Free base

>  <CAS> (4,055)
79055-68-8

>  <URL> (4,055)
https://www.selleckchem.com/products/d-ap5.html

$$$$
3-Thiophenamine, 4-[(4-chlorophenyl)sulfonyl]tetrahydro-N-(2-methylpropyl)-, ...
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (4,056)
9712

>  <Formula> (4,056)
C14H20ClNO4S2

>  <MolWeight> (4,056)
365.8959

>  <Cat> (4,056)
E1220

>  <Name> (4,056)
CBR-470-1

>  <Target> (4,056)
phosphoglycerate kinase

>  <Form> (4,056)
free base

>  <CAS> (4,056)
2416095-06-0

>  <URL> (4,056)
https://www.selleckchem.com/products/cbr-470-1.html

$$$$
2-Hexyl-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-oxodecanamide
csChFnd80/04092413262D

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 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,057)
9713

>  <Formula> (4,057)
C19H37NO4

>  <MolWeight> (4,057)
343.50138

>  <Cat> (4,057)
E1218

>  <Name> (4,057)
K6PC-5

>  <Target> (4,057)
SPHK

>  <Form> (4,057)
free base

>  <CAS> (4,057)
756875-51-1

>  <URL> (4,057)
https://www.selleckchem.com/products/k6pc-5.html

$$$$
N-(4-Acetylphenyl)-3-(5-ethyl-2-furanyl)-2-propenamide
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.6696    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8775    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (4,058)
9714

>  <Formula> (4,058)
C17H17NO3

>  <MolWeight> (4,058)
283.32178

>  <Cat> (4,058)
E1216

>  <Name> (4,058)
Heclin

>  <Target> (4,058)
Others

>  <Form> (4,058)
free base

>  <CAS> (4,058)
890605-54-6

>  <URL> (4,058)
https://www.selleckchem.com/products/heclin.html

$$$$

csChFnd80/04092413262D

 67 73  0  0  1  0  0  0  0  0999 V2000
    8.5291    1.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    3.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426    5.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    2.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4070    1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    2.8138    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    6.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581    7.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9919    6.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3256    7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3299    7.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 43  2  0  0  0  0
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 39 44  2  0  0  0  0
 40 45  1  0  0  0  0
 41 43  1  0  0  0  0
 44 46  1  0  0  0  0
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M  END
>  <Mol_ID> (4,059)
9715

>  <Formula> (4,059)
C48H52F4N6O9

>  <MolWeight> (4,059)
932.9548928

>  <Cat> (4,059)
E1215

>  <Name> (4,059)
JQAD1

>  <Target> (4,059)
Histone Acetyltransferase

>  <Form> (4,059)
free base

>  <CAS> (4,059)
2417097-18-6

>  <URL> (4,059)
https://www.selleckchem.com/products/jqad1.html

$$$$
N-Cyclobutyl-2-[3-[[[[2-(1-piperidinyl)ethyl]amino]sulfonyl]amino]phenyl]imid...
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
   20.9581    2.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (4,060)
9716

>  <Formula> (4,060)
C25H32N6O3S

>  <MolWeight> (4,060)
496.62498

>  <Cat> (4,060)
E1185

>  <Name> (4,060)
SR-0813

>  <Target> (4,060)
Others

>  <Form> (4,060)
free base

>  <CAS> (4,060)
2597186-19-9

>  <URL> (4,060)
https://www.selleckchem.com/products/sr-0813.html

$$$$
L-Arginine, N2-[[3-[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]-2-thienyl]carb...
csChFnd80/04092413262D

 39 40  0  0  0  0  0  0  0  0999 V2000
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free base

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1210945-69-9

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$$$$
1-[6-[(4R)-4-(5-Chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-(1-methyl-1H-inda...
csChFnd80/04092413262D

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Ras

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free base

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2653994-08-0

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https://www.selleckchem.com/products/jdq443.html

$$$$
4-[1-[[[1-[[4-(Trifluoromethyl)phenyl]methyl]-1H-indol-7-yl]carbonyl]amino]cy...
csChFnd80/04092413262D

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1050656-06-8

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$$$$
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csChFnd80/04092413262D

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913064-47-8

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1414963-82-8.MOL
csChFnd80/04092413262D

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1414963-82-8

>  <URL> (4,065)
https://www.selleckchem.com/products/nk-252.html

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873080-25-2.MOL
csChFnd80/04092413262D

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C19H17Cl2N3O4S

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syk

>  <Form> (4,066)
Free base

>  <CAS> (4,066)
873080-25-2

>  <URL> (4,066)
https://www.selleckchem.com/products/zap-180013.html

$$$$
4-[(3S)-3-[[(1R)-1-(1-Naphthalenyl)ethyl]amino]-1-pyrrolidinyl]benzeneacetic ...
csChFnd80/04092413262D

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free base

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   13.9493  -25.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1233  -26.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493  -24.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 15  1  1  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (4,068)
9725

>  <Formula> (4,068)
C33H52O5

>  <MolWeight> (4,068)
528.76298

>  <Cat> (4,068)
E0214

>  <Name> (4,068)
Pachymic acid

>  <Synonyms> (4,068)
3-O-Acetyltumulosic acid

>  <Target> (4,068)
P450 (e.g. CYP17)

>  <Form> (4,068)
triterpenoid

>  <CAS> (4,068)
29070-92-6

>  <URL> (4,068)
https://www.selleckchem.com/products/pachymic-acid.html

$$$$
3-[(4-Methoxyphenyl)amino]-4-phenyl-1-(phenylmethyl)-1H-pyrrole-2,5-dione
csChFnd80/04092413262D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2221    4.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    5.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8719    7.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5568    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8906    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    4.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511    5.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275    6.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    6.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1615    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5559    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    4.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    5.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    9.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    7.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052   10.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    7.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,069)
9727

>  <Formula> (4,069)
C24H20N2O3

>  <MolWeight> (4,069)
384.4272

>  <Cat> (4,069)
E0099

>  <Name> (4,069)
GSK3987

>  <Target> (4,069)
Liver X Receptor

>  <Form> (4,069)
free base

>  <CAS> (4,069)
264206-85-1

>  <URL> (4,069)
https://www.selleckchem.com/products/gsk3987.html

$$$$
1-(2,3-Dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-py...
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
   10.8522    5.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8623    7.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726    8.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    7.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9389    2.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9591    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.2059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7459    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.5361    5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3791    4.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957    4.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9158    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    6.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9288    3.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5563    5.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0420    4.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8622    5.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,070)
9729

>  <Formula> (4,070)
C23H22Cl2FN5O3

>  <MolWeight> (4,070)
506.3568832

>  <Cat> (4,070)
S9741

>  <Name> (4,070)
TAS-119

>  <Target> (4,070)
Aurora Kinase

>  <Form> (4,070)
Free base

>  <CAS> (4,070)
1453099-83-6

>  <URL> (4,070)
https://www.selleckchem.com/products/tas-119.html

$$$$
Acridinium, 3,6-diamino-10-methyl-, chloride, mixt. with 3,6-acridinediamine
csChFnd80/04092413262D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   10.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,071)
9731

>  <Formula> (4,071)
C27H25ClN6

>  <MolWeight> (4,071)
468.9806

>  <Cat> (4,071)
S8617

>  <Name> (4,071)
Acriflavine

>  <Target> (4,071)
HIF

>  <Form> (4,071)
Free base

>  <CAS> (4,071)
8048-52-0

>  <URL> (4,071)
https://www.selleckchem.com/products/acriflavine.html

$$$$
(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-N-[3-(4-methyl-1-piperazinyl)propyl]-...
csChFnd80/04092413262D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.9692    5.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536   11.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    7.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5933    6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333    6.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8233    5.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4433    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2133    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.3733    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    8.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    6.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    9.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    8.9816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137    6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    6.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    9.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757   10.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    7.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    6.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2833    7.7357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4051   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3918   11.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9000    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    4.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5572    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    3.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5233    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5233    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8333    3.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 32  1  0  0  0  0
 11 31  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23  4  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,072)
9732

>  <Formula> (4,072)
C27H34ClN7OS

>  <MolWeight> (4,072)
540.12316

>  <Cat> (4,072)
S8545

>  <Name> (4,072)
TEN-010 (RG6146,Ro-6870810,(S)-JQ-35)

>  <Synonyms> (4,072)
RG6146, Ro-6870810, (S)-JQ-35

>  <Target> (4,072)
Epigenetic Reader Domain

>  <Form> (4,072)
Free base

>  <CAS> (4,072)
1349719-98-7

>  <URL> (4,072)
https://www.selleckchem.com/products/ten-010.html

$$$$
N-[[[(1S)-3-Amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-...
csChFnd80/04092413262D

 25 25  0  0  1  0  0  0  0  0999 V2000
    6.9300    4.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1600    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    5.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4926    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9247    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7385    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3753    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8398    3.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (4,073)
9733

>  <Formula> (4,073)
C12H20N6O7

>  <MolWeight> (4,073)
360.3232

>  <Cat> (4,073)
S8473

>  <Name> (4,073)
CA-170 (AUPM-170)

>  <Synonyms> (4,073)
AUPM-170, PD-1-IN-1

>  <Target> (4,073)
PD-1/PD-L1

>  <Form> (4,073)
Free base

>  <CAS> (4,073)
1673534-76-3

>  <URL> (4,073)
https://www.selleckchem.com/products/ca-170.html

$$$$
25-Hydroxycholesterol
csChFnd80/04092413262D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.1633    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007    5.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8007    7.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    9.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681   10.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8019   11.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980   11.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    3.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0023    4.6201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4670    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6687    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    5.0960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6687    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3721    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5543    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7576    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    4.3415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8406    6.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  0  0  0
 15  1  1  1  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 20 23  1  0  0  0  0
 22 11  1  1  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  1  0  0  0
M  END
>  <Mol_ID> (4,074)
9734

>  <Formula> (4,074)
C27H46O2

>  <MolWeight> (4,074)
402.65294

>  <Cat> (4,074)
S8091

>  <Name> (4,074)
25-Hydroxycholesterol

>  <Target> (4,074)
Immunology & Inflammation related

>  <Form> (4,074)
Sterol

>  <CAS> (4,074)
2140-46-7

>  <URL> (4,074)
https://www.selleckchem.com/products/25-hydroxycholesterol.html

$$$$
1,3,4-Thiadiazole-3(2H)-carboxamide, 2-(3-aminopropyl)-5-(2,5-difluorophenyl)...
csChFnd80/04092413262D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.1916    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   11.2391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2954    8.7337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    6.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6200    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    6.6360    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    8.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899    8.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833    4.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3096    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    9.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747   10.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    8.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207   11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   10.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 25  1  0  0  0  0
 12 28  1  0  0  0  0
 13  1  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,075)
9735

>  <Formula> (4,075)
C20H23ClF2N4O2S

>  <MolWeight> (4,075)
456.9370264

>  <Cat> (4,075)
S7354

>  <Name> (4,075)
Filanesib hydrochloride

>  <Synonyms> (4,075)
ARRY-520 hydrochloride

>  <Target> (4,075)
Kinesin

>  <Form> (4,075)
Hydrochloride

>  <CAS> (4,075)
1385020-40-5

>  <URL> (4,075)
https://www.selleckchem.com/products/filanesib.html

$$$$
Cariprazine hydrochloride
csChFnd80/04092413262D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.6674    6.1600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0031    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    8.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23  4  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28  5  1  6  0  0  0
M  END
>  <Mol_ID> (4,076)
9736

>  <Formula> (4,076)
C21H33Cl3N4O

>  <MolWeight> (4,076)
463.87192

>  <Cat> (4,076)
S7236

>  <Name> (4,076)
Cariprazine hydrochloride

>  <Synonyms> (4,076)
RGH188 hydrochloride

>  <Target> (4,076)
Dopamine Receptor

>  <Form> (4,076)
Hydrochloride

>  <CAS> (4,076)
1083076-69-0

>  <URL> (4,076)
https://www.selleckchem.com/products/cariprazine-rgh-188.html

$$$$
3,4-Dihydroxybenzaldehyde 2-(4,6-diphenyl-2-pyrimidinyl)-2-methylhydrazone
csChFnd80/04092413262D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7000    8.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   12.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  2  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,077)
9737

>  <Formula> (4,077)
C24H20N4O2

>  <MolWeight> (4,077)
396.4412

>  <Cat> (4,077)
S6952

>  <Name> (4,077)
MK-28

>  <Target> (4,077)
PERK

>  <Form> (4,077)
Free base

>  <CAS> (4,077)
864388-65-8

>  <URL> (4,077)
https://www.selleckchem.com/products/mk-28.html

$$$$
4-[2-(Difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-...
csChFnd80/04092413262D

 42 47  0  0  0  0  0  0  0  0999 V2000
   11.0752   10.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3953   11.7686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    9.7865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   14.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197    9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4960    8.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260    9.5521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025    7.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4479    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    6.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   12.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   12.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   13.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   13.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 31  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (4,078)
9738

>  <Formula> (4,078)
C31H38F2N8O

>  <MolWeight> (4,078)
576.6832264

>  <Cat> (4,078)
S3575

>  <Name> (4,078)
Zandelisib

>  <Synonyms> (4,078)
ME-401; PWT-143

>  <Target> (4,078)
PI3K

>  <Form> (4,078)
Free base

>  <CAS> (4,078)
1401436-95-0

>  <URL> (4,078)
https://www.selleckchem.com/products/zandelisib.html

$$$$
N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-propoxybenzamide
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.2084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.1284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    9.3358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,079)
9739

>  <Formula> (4,079)
C17H15ClF3NO2

>  <MolWeight> (4,079)
357.7547096

>  <Cat> (4,079)
S2966

>  <Name> (4,079)
TTK21

>  <Target> (4,079)
Epigenetic Reader Domain

>  <Form> (4,079)
Free base

>  <CAS> (4,079)
709676-56-2

>  <URL> (4,079)
https://www.selleckchem.com/products/ttk21.html

$$$$
AHPN
csChFnd80/04092413262D

 30 35  0  0  0  0  0  0  0  0999 V2000
    4.1875    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5247    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8994    4.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4938    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5213    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5213    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1887    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5223    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1898    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1898    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8572    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,080)
9740

>  <Formula> (4,080)
C27H26O3

>  <MolWeight> (4,080)
398.49354

>  <Cat> (4,080)
S2520

>  <Name> (4,080)
CD437(AHPN)

>  <Synonyms> (4,080)
AHPN

>  <Target> (4,080)
Retinoid Receptor

>  <Form> (4,080)
Free base

>  <CAS> (4,080)
125316-60-1

>  <URL> (4,080)
https://www.selleckchem.com/products/cd437.html

$$$$
3-[2-(9-Amino-7-ethoxy-3-acridinyl)diazenyl]-2,6-pyridinediamine
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.8600    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7100    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0900    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  7 24  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,081)
9741

>  <Formula> (4,081)
C20H19N7O

>  <MolWeight> (4,081)
373.41116

>  <Cat> (4,081)
S0987

>  <Name> (4,081)
MYCMI-6

>  <Synonyms> (4,081)
NSC354961

>  <Target> (4,081)
Myc

>  <Form> (4,081)
Free base

>  <CAS> (4,081)
681282-09-7

>  <URL> (4,081)
https://www.selleckchem.com/products/mycmi-6.html

$$$$
Vasopressin, 8-L-lysine-, monoacetate (salt)
csChFnd80/04092413262D

 77 79  0  0  0  0  0  0  0  0999 V2000
   14.5251   17.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1915   18.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8588   18.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5251   16.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7104    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0424    9.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5489   10.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5665    8.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5793    8.8618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0858    9.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1034    7.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5616   10.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1162    8.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1339    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0679   10.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6580    4.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5440   12.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6886    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5134   13.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0503   12.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2126    2.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   14.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   14.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804   10.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0120   10.8306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8541   12.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3321   12.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9985   13.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4003    8.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0903    6.6685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0903   12.0033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   13.3370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2402    5.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2402   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302   12.0033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1601    8.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1601   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   14.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   13.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 23 49  2  0  0  0  0
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 25 27  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 58  2  0  0  0  0
 36 61  2  0  0  0  0
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 38 72  1  0  0  0  0
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 40 71  1  0  0  0  0
 41 42  1  0  0  0  0
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 46  5  1  1  0  0  0
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 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 51 24  1  6  0  0  0
 51 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 29  1  1  0  0  0
 56 58  1  0  0  0  0
 57 30  1  6  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 37  1  6  0  0  0
 62 64  1  0  0  0  0
 63 38  1  6  0  0  0
 63 65  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
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 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  2  0  0  0  0
 76 77  1  0  0  0  0
M  END
>  <Mol_ID> (4,082)
9742

>  <Formula> (4,082)
C48H69N13O14S2

>  <MolWeight> (4,082)
1116.27016

>  <Cat> (4,082)
P1100

>  <Name> (4,082)
Lysipressin Acetate  

>  <Synonyms> (4,082)
Lysine vasopressin acetate; [Lys8]-Vasopressin acetate

>  <Target> (4,082)
cAMP

>  <Form> (4,082)
Acetate

>  <CAS> (4,082)
83968-49-4

>  <URL> (4,082)
https://www.selleckchem.com/products/lysipressin-acetate.html

$$$$
1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido...
csChFnd80/04092413262D

 31 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2226    4.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9926    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5326    8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4626    7.5405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865    3.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    2.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    4.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    3.5394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3771    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.8732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521    5.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    3.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    4.8732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8426    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6126    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    6.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1526    8.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9226    7.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    2.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    6.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,083)
9744

>  <Formula> (4,083)
C24H28FN3O

>  <MolWeight> (4,083)
393.4970232

>  <Cat> (4,083)
E4477

>  <Name> (4,083)
Lumateperone

>  <Synonyms> (4,083)
ITI-007

>  <Target> (4,083)
5-HT Receptor

>  <Form> (4,083)
Free base

>  <CAS> (4,083)
313368-91-1

>  <URL> (4,083)
https://www.selleckchem.com/products/lumateperone.html

$$$$
Urea, Nâ²-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[6-[[4-(4-ethyl-1-piperazinyl)p..
csChFnd80/04092413262D

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.6685    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    8.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    9.2401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0067   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3403   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    8.4701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055    9.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0055   10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    8.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730    9.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6730   10.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    1.5400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.1302    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
M  END
>  <Mol_ID> (4,084)
9745

>  <Formula> (4,084)
C26H34Cl2N7O7P

>  <MolWeight> (4,084)
658.470621

>  <Cat> (4,084)
E4474

>  <Name> (4,084)
Infigratinib Phosphate

>  <Synonyms> (4,084)
NVP-BGJ398 phosphate

>  <Target> (4,084)
FGFR

>  <Form> (4,084)
Phosphate 

>  <CAS> (4,084)
1310746-10-1

>  <URL> (4,084)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$
Clavulanic acid
csChFnd80/04092413262D

 15 16  0  0  1  0  0  0  0  0999 V2000
    3.5316    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670    0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9261    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    2.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213    3.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518    2.5369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5914    5.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4877    4.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    4.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577    5.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1433    6.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  1  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,085)
9747

>  <Formula> (4,085)
C8H9NO5

>  <MolWeight> (4,085)
199.16076

>  <Cat> (4,085)
E4472

>  <Name> (4,085)
Clavulanic acid

>  <Target> (4,085)
¦Â-lactamase

>  <Form> (4,085)
Acid

>  <CAS> (4,085)
58001-44-8

>  <URL> (4,085)
https://www.selleckchem.com/products/clavulanic-acid.html

$$$$
Oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide, N-[(2,4-difluorophenyl)met...
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.3172    6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    7.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   10.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   10.1374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880    5.5173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    3.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845    3.2072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6520    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    3.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    2.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1328    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9869    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    7.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2306    2.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  2  0  0  0  0
  9 25  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22  8  1  6  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,086)
9750

>  <Formula> (4,086)
C19H17F2N3NaO5

>  <MolWeight> (4,086)
428.3419564

>  <Cat> (4,086)
E4468

>  <Name> (4,086)
Cabotegravir Sodium

>  <Synonyms> (4,086)
GSK-1265744 sodium

>  <Target> (4,086)
Integrase

>  <Form> (4,086)
Sodium

>  <CAS> (4,086)
1051375-13-3

>  <URL> (4,086)
https://www.selleckchem.com/products/cabotegravir-sodium.html

$$$$
Saquinavir mesylate
csChFnd80/04092413262D

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.6684   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0021   10.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    9.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6694   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   14.6300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   15.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   12.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   13.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   14.6300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   16.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   16.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684   16.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3358   16.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   18.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021   19.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3378   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716   14.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   12.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   13.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   15.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347   17.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 17  1  6  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  1  0  0  0
 29 31  1  0  0  0  0
 29 51  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 45  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 49  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (4,087)
9752

>  <Formula> (4,087)
C39H54N6O8S

>  <MolWeight> (4,087)
766.94646

>  <Cat> (4,087)
E4466

>  <Name> (4,087)
Saquinavir Mesylate

>  <Synonyms> (4,087)
Ro 31-8959/003

>  <Target> (4,087)
HIV Protease

>  <Form> (4,087)
Mesylate 

>  <CAS> (4,087)
149845-06-7

>  <URL> (4,087)
https://www.selleckchem.com/products/saquinavir-mesylate.html

$$$$
Thiorphan
csChFnd80/04092413262D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,088)
9754

>  <Formula> (4,088)
C12H15NO3S

>  <MolWeight> (4,088)
253.3174

>  <Cat> (4,088)
E4454

>  <Name> (4,088)
DL-Thiorphan

>  <Synonyms> (4,088)
DL-3-Mercapto-2-benzylpropanoylglycine

>  <Target> (4,088)
Neprilysin

>  <Form> (4,088)
Free base

>  <CAS> (4,088)
76721-89-6

>  <URL> (4,088)
https://www.selleckchem.com/products/dl-thiorphan.html

$$$$
N6-cyclopentyladenosine
csChFnd80/04092413262D

 24 27  0  0  1  0  0  0  0  0999 V2000
    2.9016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371    2.5022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    6.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0178    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5359    4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494    0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    5.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2034    4.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    2.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2587    3.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7271    3.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4070    2.3016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8707    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777    2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0317    4.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3081    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15  6  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17  1  1  6  0  0  0
 17 19  1  0  0  0  0
 18  3  1  1  0  0  0
 18 19  1  0  0  0  0
 19  5  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,089)
9756

>  <Formula> (4,089)
C15H21N5O4

>  <MolWeight> (4,089)
335.35834

>  <Cat> (4,089)
E4450

>  <Name> (4,089)
N6-Cyclopentyladenosine

>  <Target> (4,089)
Adenosine Receptor

>  <Form> (4,089)
Free base

>  <CAS> (4,089)
41552-82-3

>  <URL> (4,089)
https://www.selleckchem.com/products/n6-cyclopentyladenosine.html

$$$$
3,3-Dimethyl-1-butanol
csChFnd80/04092413262D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.0800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,090)
9762

>  <Formula> (4,090)
C6H14O

>  <MolWeight> (4,090)
102.17476

>  <Cat> (4,090)
E4432

>  <Name> (4,090)
3,3-Dimethyl-1-butanol

>  <Synonyms> (4,090)
Neohexanol

>  <Target> (4,090)
Others

>  <Form> (4,090)
Free base

>  <CAS> (4,090)
624-95-3

>  <URL> (4,090)
https://www.selleckchem.com/products/3-3-dimethyl-1-butanol.html

$$$$
Serine, 2-[(2,3,4-trihydroxyphenyl)methylene]hydrazide, hydrochloride (1:1)
csChFnd80/04092413262D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (4,091)
9763

>  <Formula> (4,091)
C10H14ClN3O5

>  <MolWeight> (4,091)
291.68826

>  <Cat> (4,091)
E4312

>  <Name> (4,091)
CSRM617 hydrochloride

>  <Target> (4,091)
Others

>  <Form> (4,091)
Hydrochloride

>  <CAS> (4,091)
1353749-74-2

>  <URL> (4,091)
https://www.selleckchem.com/products/csrm617-hydrochloride.html

$$$$
L-Homoserine, O-[(aminoiminomethyl)amino]-, sulfate (1:1)
csChFnd80/04092413262D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.3343   12.3200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743   12.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   10.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   13.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0011    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,092)
9767

>  <Formula> (4,092)
C5H14N4O7S

>  <MolWeight> (4,092)
274.25226

>  <Cat> (4,092)
E4037

>  <Name> (4,092)
L-Canavanine sulfate

>  <Target> (4,092)
NOS

>  <Form> (4,092)
Sulfate

>  <CAS> (4,092)
2219-31-0

>  <URL> (4,092)
https://www.selleckchem.com/products/l-canavanine-sulfate.html

$$$$
5â²-(Methylthio)adenosine
csChFnd80/04092413262D

 20 22  0  0  1  0  0  0  0  0999 V2000
    5.3612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470    3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0672    4.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5319    5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    3.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.9848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    3.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    7.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7906    2.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0364    3.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2823    2.7106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8064    1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16  7  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18  1  1  1  0  0  0
 18 20  1  0  0  0  0
 19  3  1  6  0  0  0
 19 20  1  0  0  0  0
 20  6  1  1  0  0  0
M  END
>  <Mol_ID> (4,093)
9771

>  <Formula> (4,093)
C11H15N5O3S

>  <MolWeight> (4,093)
297.3335

>  <Cat> (4,093)
E4032

>  <Name> (4,093)
5'-Deoxy-5'-(methylthio)adenosine

>  <Synonyms> (4,093)
Methylthioadenosine, MTA

>  <Target> (4,093)
Adenosine Receptor

>  <Form> (4,093)
Free base

>  <CAS> (4,093)
2457-80-9

>  <URL> (4,093)
https://www.selleckchem.com/products/5-deoxy-5-methylthio-adenosine.html

$$$$
8-Cyclopentyltheophylline
csChFnd80/04092413262D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.6674    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    4.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,094)
9772

>  <Formula> (4,094)
C12H16N4O2

>  <MolWeight> (4,094)
248.28104

>  <Cat> (4,094)
E4031

>  <Name> (4,094)
8-Cyclopentyl-1,3-dimethylxanthine

>  <Target> (4,094)
Adenosine Receptor

>  <Form> (4,094)
Free base

>  <CAS> (4,094)
35873-49-5

>  <URL> (4,094)
https://www.selleckchem.com/products/8-cyclopentyl-1-3-dimethylxanthine.html

$$$$
NÎ±-Tosyl-L-phenylalanine chloromethyl ketone
csChFnd80/04092413262D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.8500    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    5.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,095)
9773

>  <Formula> (4,095)
C17H18ClNO3S

>  <MolWeight> (4,095)
351.84772

>  <Cat> (4,095)
E4030

>  <Name> (4,095)
N-p-Tosyl-L-phenylalanine chloromethyl ketone

>  <Synonyms> (4,095)
Tosyl phenylalanyl chloromethyl ketone, TPCK

>  <Target> (4,095)
Others

>  <Form> (4,095)
Free base

>  <CAS> (4,095)
402-71-1

>  <URL> (4,095)
https://www.selleckchem.com/products/n-p-tosyl-l-phenylalanine-chloromethyl-ketone.html

$$$$
Phenylarsine oxide
csChFnd80/04092413262D

  8  8  0  0  0  0  0  0  0  0999 V2000
    4.6201    1.3337    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,096)
9782

>  <Formula> (4,096)
C6H5AsO

>  <MolWeight> (4,096)
168.0249

>  <Cat> (4,096)
E4016

>  <Name> (4,096)
Phenylarsine oxide

>  <Synonyms> (4,096)
Oxophenylarsine

>  <Target> (4,096)
phosphatase

>  <Form> (4,096)
Free base

>  <CAS> (4,096)
637-03-6

>  <URL> (4,096)
https://www.selleckchem.com/products/phenylarsine-oxide.html

$$$$
4-Cyano-2-[[2-(4-fluoro-1-naphthalenyl)-1-oxopropyl]amino]benzenebutanoic acid
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.1601    8.0021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9301    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9301    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8602    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    9.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   10.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5501    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2401    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4 25  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  3  0  0  0  0
 13 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,097)
9800

>  <Formula> (4,097)
C24H21FN2O3

>  <MolWeight> (4,097)
404.4335432

>  <Cat> (4,097)
E2986

>  <Name> (4,097)
ONO-AE3-208

>  <Synonyms> (4,097)
AE 3-208

>  <Target> (4,097)
Prostaglandin Receptor

>  <Form> (4,097)
Free base

>  <CAS> (4,097)
402473-54-5

>  <URL> (4,097)
https://www.selleckchem.com/products/ono-ae3-208.html

$$$$
Capadenoson
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    7.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.6201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,098)
9801

>  <Formula> (4,098)
C25H18ClN5O2S2

>  <MolWeight> (4,098)
520.02572

>  <Cat> (4,098)
E2985

>  <Name> (4,098)
Capadenoson

>  <Synonyms> (4,098)
BAY 68-4986

>  <Target> (4,098)
Adenosine Receptor

>  <Form> (4,098)
Free base

>  <CAS> (4,098)
544417-40-5

>  <URL> (4,098)
https://www.selleckchem.com/products/capadenoson.html

$$$$
2,6-Difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-...
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,099)
9802

>  <Formula> (4,099)
C18H12F5N3O2

>  <MolWeight> (4,099)
397.298796

>  <Cat> (4,099)
E2984

>  <Name> (4,099)
GSK-7975A

>  <Target> (4,099)
Calcium Channel

>  <Form> (4,099)
Free base

>  <CAS> (4,099)
1253186-56-9

>  <URL> (4,099)
https://www.selleckchem.com/products/gsk-7975a.html

$$$$
3-[[(2R)-4-(2-Thiazolylmethyl)-2-morpholinyl]methyl]-5-(trifluoromethyl)-3H-1...
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
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M  END
>  <Mol_ID> (4,100)
9803

>  <Formula> (4,100)
C14H15F3N8OS

>  <MolWeight> (4,100)
400.3821096

>  <Cat> (4,100)
E2983

>  <Name> (4,100)
PF-04957325

>  <Target> (4,100)
PDE

>  <Form> (4,100)
Free base

>  <CAS> (4,100)
1305115-80-3

>  <URL> (4,100)
https://www.selleckchem.com/products/pf-04957325.html

$$$$
Benzenemethanamine, N-methyl-2-(1-naphthalenylthio)-, hydrochloride (1:1)
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,101)
9804

>  <Formula> (4,101)
C18H18ClNS

>  <MolWeight> (4,101)
315.86022

>  <Cat> (4,101)
E2982

>  <Name> (4,101)
IFN alpha-IFNAR-IN-1 hydrochloride

>  <Target> (4,101)
IFN

>  <Form> (4,101)
Hydrochloride

>  <CAS> (4,101)
2070014-98-9

>  <URL> (4,101)
https://www.selleckchem.com/products/ifn-alpha-ifnar-in-1-hydrochloride.html

$$$$
N-[5-[3-[[(4-Hydroxyphenyl)amino]sulfonyl]-4-methoxyphenyl]-4-methyl-2-thiazo...
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   12.4553    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9198    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9198    1.9406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    6.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 16  1  0  0  0  0
  2 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,102)
9805

>  <Formula> (4,102)
C22H25N3O5S2

>  <MolWeight> (4,102)
475.581

>  <Cat> (4,102)
E2981

>  <Name> (4,102)
PI4KIIIbeta-IN-10

>  <Target> (4,102)
PI4K

>  <Form> (4,102)
Free base

>  <CAS> (4,102)
1881233-39-1

>  <URL> (4,102)
https://www.selleckchem.com/products/pi4kiiibeta-in-10.html

$$$$
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
csChFnd80/04092413262D

 16 18  0  0  0  0  0  0  0  0999 V2000
    9.5988    2.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.7827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    2.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    5.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343    1.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141    0.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,103)
9806

>  <Formula> (4,103)
C11H9N5

>  <MolWeight> (4,103)
211.22266

>  <Cat> (4,103)
E2980

>  <Name> (4,103)
4-AMino-1-phenylpyrazolo[3,4-d]pyriMidine

>  <Synonyms> (4,103)
PP 3

>  <Target> (4,103)
EGFR

>  <Form> (4,103)
Free base

>  <CAS> (4,103)
5334-30-5

>  <URL> (4,103)
https://www.selleckchem.com/products/4-amino-1-phenylpyrazolo-3-4-d-pyrimidine.html

$$$$
2-Amino-5-phosphonovaleric acid
csChFnd80/04092413262D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.0012    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.9538    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3348    1.3337    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    6.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,104)
9807

>  <Formula> (4,104)
C5H12NO5P

>  <MolWeight> (4,104)
197.126241

>  <Cat> (4,104)
E2979

>  <Name> (4,104)
DL-AP5 (2-APV) 

>  <Synonyms> (4,104)
DL-2-Amino-5-phosphonovaleric acid

>  <Target> (4,104)
NMDAR

>  <Form> (4,104)
Free base

>  <CAS> (4,104)
76326-31-3

>  <URL> (4,104)
https://www.selleckchem.com/products/dl-ap5-2-apv.html

$$$$
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioa...
csChFnd80/04092413262D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.1601    8.0573    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9302    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    6.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9019    1.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2346    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2356    3.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (4,105)
9813

>  <Formula> (4,105)
C12H17NO9

>  <MolWeight> (4,105)
319.26468

>  <Cat> (4,105)
E2964

>  <Name> (4,105)
Norepinephrine tartrate

>  <Target> (4,105)
Adrenergic Receptor

>  <Form> (4,105)
potassium

>  <CAS> (4,105)
3414-63-9

>  <URL> (4,105)
https://www.selleckchem.com/products/norepinephrine-tartrate.html

$$$$
(-)-Norepinephrine hydrochloride
csChFnd80/04092413262D

 13 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9302    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,106)
9824

>  <Formula> (4,106)
C8H12ClNO3

>  <MolWeight> (4,106)
205.63878

>  <Cat> (4,106)
E2944

>  <Name> (4,106)
Norepinephrine hydrochloride

>  <Synonyms> (4,106)
Levarterenol; L-Noradrenaline

>  <Target> (4,106)
Adrenergic Receptor

>  <Form> (4,106)
Hydrochloride

>  <CAS> (4,106)
329-56-6

>  <URL> (4,106)
https://www.selleckchem.com/products/norepinephrine-hydrochloride.html

$$$$
5,6,7,8-Tetrahydro-2-(4-methylphenyl)imidazo[2,1-b]benzothiazole
csChFnd80/04092413262D

 19 22  0  0  0  0  0  0  0  0999 V2000
   13.0577    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    4.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    4.0596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5177    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,107)
9825

>  <Formula> (4,107)
C16H16N2S

>  <MolWeight> (4,107)
268.37664

>  <Cat> (4,107)
E2943

>  <Name> (4,107)
Pifithrin-¦Â

>  <Synonyms> (4,107)
PFT ¦Â hydrobromide; Cyclic Pifithrin-¦Á hydrobromide

>  <Target> (4,107)
p53

>  <Form> (4,107)
hydrobromide salt

>  <CAS> (4,107)
60477-34-1

>  <URL> (4,107)
https://www.selleckchem.com/products/pifithrin-beta.html

$$$$
N,3,4-Trihydroxybenzamide
csChFnd80/04092413262D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,108)
9828

>  <Formula> (4,108)
C7H7NO4

>  <MolWeight> (4,108)
169.13478

>  <Cat> (4,108)
E2939

>  <Name> (4,108)
Didox

>  <Synonyms> (4,108)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (4,108)
DNA/RNA Synthesis

>  <Form> (4,108)
Free base

>  <CAS> (4,108)
69839-83-4

>  <URL> (4,108)
https://www.selleckchem.com/products/didox.html

$$$$
(2E)-3-(5-Methoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridinyl)-2-propen-1-one
csChFnd80/04092413262D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.9300    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9851    3.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4498    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5518    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3761    3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8407    2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (4,109)
9829

>  <Formula> (4,109)
C18H16N2O2

>  <MolWeight> (4,109)
292.33184

>  <Cat> (4,109)
E2933

>  <Name> (4,109)
MOMIPP

>  <Target> (4,109)
PIKfyve

>  <Form> (4,109)
Free base

>  <CAS> (4,109)
1363421-46-8

>  <URL> (4,109)
https://www.selleckchem.com/products/momipp.html

$$$$
Ethanone, 1-(2-pyridinyl)-, 2-(1-methyl-1H-benzimidazol-2-yl)hydrazone, hydro...
csChFnd80/04092413262D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.0203    1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    5.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    7.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405    3.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7475    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    7.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4160    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7496    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7496    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CFW   3 B_NG_STER 3
M  END
>  <Mol_ID> (4,110)
9830

>  <Formula> (4,110)
C15H16ClN5

>  <MolWeight> (4,110)
301.77404

>  <Cat> (4,110)
E2932

>  <Name> (4,110)
SI-2 Hydrochloride

>  <Synonyms> (4,110)
EPH 116 Hydrochloride

>  <Target> (4,110)
Others

>  <Form> (4,110)
hydrochloride

>  <CAS> (4,110)
1992052-49-9

>  <URL> (4,110)
https://www.selleckchem.com/products/si-2-hydrochloride.html

$$$$
Mono(2-ethylhexyl) phthalate
csChFnd80/04092413262D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    2.6675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2402    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    8.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,111)
9834

>  <Formula> (4,111)
C16H22O4

>  <MolWeight> (4,111)
278.34348

>  <Cat> (4,111)
E2912

>  <Name> (4,111)
MEHP

>  <Synonyms> (4,111)
Phthalic acid mono-2-ethylexyl ester

>  <Target> (4,111)
P450 (e.g. CYP17)

>  <Form> (4,111)
Ester

>  <CAS> (4,111)
4376-20-9

>  <URL> (4,111)
https://www.selleckchem.com/products/mehp.html

$$$$
(3R)-7-[[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydroc...
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
   18.1875    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5945    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8404    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7554    3.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    6.2655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1037    5.7018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    3.5981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5718    4.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4769    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    5.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5718    6.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9416    3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7734    7.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4396    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4397    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1047    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15  1  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,112)
9835

>  <Formula> (4,112)
C26H26F3NO3

>  <MolWeight> (4,112)
457.4847496

>  <Cat> (4,112)
E2363

>  <Name> (4,112)
Etrasimod(APD334)

>  <Synonyms> (4,112)
APD334

>  <Target> (4,112)
S1P Receptor

>  <Form> (4,112)
Free base

>  <CAS> (4,112)
1206123-37-6

>  <URL> (4,112)
https://www.selleckchem.com/products/apd334.html

$$$$
2-(Chloromethyl)-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one
csChFnd80/04092413262D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.0011    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8647    3.0800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    4.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    1.8341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2447    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5547    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5547    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,113)
9837

>  <Formula> (4,113)
C13H8Cl2N2OS

>  <MolWeight> (4,113)
311.18642

>  <Cat> (4,113)
E1812

>  <Name> (4,113)
N6F11

>  <Target> (4,113)
Ferroptosis

>  <Form> (4,113)
Free base

>  <CAS> (4,113)
851398-76-0

>  <URL> (4,113)
https://www.selleckchem.com/products/n6f11.html

$$$$
Alexidine dihydrochloride
csChFnd80/04092413262D

 37 35  0  0  0  0  0  0  0  0999 V2000
    4.6200   17.5441    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3900   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   17.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   18.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   16.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   20.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   16.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   14.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   13.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   13.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   12.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   12.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7900    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    6.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5600    9.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    5.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700    8.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    4.2074    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.7200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4100    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4900    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,114)
9838

>  <Formula> (4,114)
C26H57ClN10

>  <MolWeight> (4,114)
545.25078

>  <Cat> (4,114)
E1780

>  <Name> (4,114)
Alexidine dihydrochloride

>  <Target> (4,114)
phosphatase

>  <Form> (4,114)
dihydrochloride

>  <CAS> (4,114)
1715-30-6

>  <URL> (4,114)
https://www.selleckchem.com/products/alexidine-dihydrochloride.html

$$$$
Thiazolidinedione
csChFnd80/04092413262D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    2.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7711    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,115)
9839

>  <Formula> (4,115)
C3H3NO2S

>  <MolWeight> (4,115)
117.12642

>  <Cat> (4,115)
E1775

>  <Name> (4,115)
2,4-Thiazolidinedione

>  <Synonyms> (4,115)
Thiazolidinedione

>  <Target> (4,115)
PPAR

>  <Form> (4,115)
Salt

>  <CAS> (4,115)
2295-31-0

>  <URL> (4,115)
https://www.selleckchem.com/products/2,4-thiazolidinedione.html

$$$$
Fasoracetam
csChFnd80/04092413262D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3040    2.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7418    1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    3.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7722    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0022    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  1  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,116)
9840

>  <Formula> (4,116)
C10H16N2O2

>  <MolWeight> (4,116)
196.24624

>  <Cat> (4,116)
E1773

>  <Name> (4,116)
Fasoracetam (NS 105)

>  <Synonyms> (4,116)
NS 105

>  <Target> (4,116)
GluR

>  <Form> (4,116)
Free base

>  <CAS> (4,116)
110958-19-5

>  <URL> (4,116)
https://www.selleckchem.com/products/fasoracetam-ns-105.html

$$$$
1,2-Benzenediol, 4-[2-[[2-(1,3-benzodioxol-5-yl)-1-methylethyl]amino]-1-hydro...
csChFnd80/04092413262D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.6695    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3347    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353    3.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353    5.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0405    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,117)
9841

>  <Formula> (4,117)
C18H22ClNO5

>  <MolWeight> (4,117)
367.82398

>  <Cat> (4,117)
E1746

>  <Name> (4,117)
Protokylol hydrochloride

>  <Synonyms> (4,117)
Caytine hydrochloride, JB-251  hydrochloride

>  <Target> (4,117)
Adrenergic Receptor

>  <Form> (4,117)
Hydrochloride

>  <CAS> (4,117)
136-69-6

>  <URL> (4,117)
https://www.selleckchem.com/products/protokylol-hydrochloride.html

$$$$
(2,6-Dimethyl-4-pyridinyl)[4-[7-(trans-4-hydroxycyclohexyl)-2-[[(1S)-1-methyl...
csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.9646    9.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   10.5308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9823   10.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   11.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   12.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254   10.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2254   12.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5602   10.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8927    5.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532    6.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    8.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    5.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    7.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8906    7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078    9.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    5.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    8.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    9.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    4.2206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0652    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3441    1.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2243    8.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5580    7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2243    9.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8916    8.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5580   10.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8916    9.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5591    9.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8927   10.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5591    8.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264    9.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8927    7.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2264    8.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 14  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <Mol_ID> (4,118)
9842

>  <Formula> (4,118)
C30H42N6O2

>  <MolWeight> (4,118)
518.69348

>  <Cat> (4,118)
E1744

>  <Name> (4,118)
UNC5293

>  <Target> (4,118)
Mertk

>  <Form> (4,118)
Free base

>  <CAS> (4,118)
2226789-82-6

>  <URL> (4,118)
https://www.selleckchem.com/products/unc5293.html

$$$$
N-[2-(1,1-Dimethylethyl)-4-[1,1-di(methyl-d3)ethyl-2,2,2-d3]-5-hydroxyphenyl]...
csChFnd80/04092413262D

 38 40  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    5.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    2.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 21  2  0  0  0  0
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 20 21  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  ISO  1  36   2
M  ISO  1  37   2
M  ISO  1  38   2
M  END
>  <Mol_ID> (4,119)
9843

>  <Formula> (4,119)
C24H19D9N2O3

>  <MolWeight> (4,119)
401.546176002

>  <Cat> (4,119)
E1743

>  <Name> (4,119)
VX-561(CTP-656, Deutivacaftor)

>  <Synonyms> (4,119)
Ivacaftor-D9, CTP-656, Deutivacaftor

>  <Target> (4,119)
CFTR

>  <Form> (4,119)
Free base

>  <CAS> (4,119)
1413431-07-8

>  <URL> (4,119)
https://www.selleckchem.com/products/vx-561.html

$$$$
N-[3-(4-Morpholinyl)propyl]-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    9.3192    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    8.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7950    6.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8864    9.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3928    9.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3347    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9474   11.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10 14  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,120)
9844

>  <Formula> (4,120)
C26H27N5O2

>  <MolWeight> (4,120)
441.52488

>  <Cat> (4,120)
E1742

>  <Name> (4,120)
Reversan

>  <Synonyms> (4,120)
CBLC4H10

>  <Target> (4,120)
P-gp

>  <Form> (4,120)
Free base

>  <CAS> (4,120)
313397-13-6

>  <URL> (4,120)
https://www.selleckchem.com/products/reversan.html

$$$$
1,3-Bis(2,3-dihydroxybenzamido)benzene
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 26  1  0  0  0  0
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M  END
>  <Mol_ID> (4,121)
9845

>  <Formula> (4,121)
C20H16N2O6

>  <MolWeight> (4,121)
380.35084

>  <Cat> (4,121)
E1739

>  <Name> (4,121)
MST-312

>  <Synonyms> (4,121)
Telomerase Inhibitor IX

>  <Target> (4,121)
Telomerase

>  <Form> (4,121)
Free base

>  <CAS> (4,121)
368449-04-1

>  <URL> (4,121)
https://www.selleckchem.com/products/mst-312.html

$$$$
5-Chloro-2-[[(4-fluorophenyl)methyl]sulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-...
csChFnd80/04092413262D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,122)
9846

>  <Formula> (4,122)
C15H11ClFN5O3S2

>  <MolWeight> (4,122)
427.8609432

>  <Cat> (4,122)
E1735

>  <Name> (4,122)
PK11007

>  <Target> (4,122)
p53

>  <Form> (4,122)
Free base

>  <CAS> (4,122)
874146-69-7

>  <URL> (4,122)
https://www.selleckchem.com/products/pk11007.html

$$$$
6-Chloro-10,11,14,17-tetrahydro-13H-1,16-etheno-4,8-metheno-1H-pyrazolo[3,4-g...
csChFnd80/04092413262D

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.9668    3.1573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6562    7.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    5.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    3.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0342    8.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    8.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    5.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6562    1.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,123)
9847

>  <Formula> (4,123)
C16H15ClN4O2

>  <MolWeight> (4,123)
330.7689

>  <Cat> (4,123)
E1734

>  <Name> (4,123)
OD36

>  <Target> (4,123)
RIP kinase

>  <Form> (4,123)
Free base

>  <CAS> (4,123)
1638644-62-8

>  <URL> (4,123)
https://www.selleckchem.com/products/od36.html

$$$$
2-(4-Methylphenyl)-1,2-benzisothiazol-3(2H)-one
csChFnd80/04092413262D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6570    2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,124)
9848

>  <Formula> (4,124)
C14H11NOS

>  <MolWeight> (4,124)
241.30824

>  <Cat> (4,124)
E1733

>  <Name> (4,124)
PBIT

>  <Target> (4,124)
Histone Demethylase

>  <Form> (4,124)
Free base

>  <CAS> (4,124)
2514-30-9

>  <URL> (4,124)
https://www.selleckchem.com/products/pbit.html

$$$$
>  <Mol_ID> (4,125)
9849

>  <Cat> (4,125)
E1732

>  <Name> (4,125)
Itacnosertib (TP-0184)

>  <Synonyms> (4,125)
TP-0184

>  <Target> (4,125)
ALK

>  <Form> (4,125)
Salt

>  <CAS> (4,125)
1628870-27-8

>  <URL> (4,125)
https://www.selleckchem.com/products/itacnosertib.html

$$$$
4-[4-(4-Methoxyphenyl)-5-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]th...
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.2356    5.7494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    6.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4182    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    6.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    7.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    6.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    8.6705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898    8.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2582    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7982    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682    3.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082    3.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1082    6.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8782    4.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,126)
9850

>  <Formula> (4,126)
C24H20N6O2S

>  <MolWeight> (4,126)
456.5196

>  <Cat> (4,126)
E1731

>  <Name> (4,126)
JW74

>  <Target> (4,126)
Wnt/beta-catenin

>  <Form> (4,126)
Free base/ Salt

>  <CAS> (4,126)
863405-60-1

>  <URL> (4,126)
https://www.selleckchem.com/products/jw74.html

$$$$
3,3-Dimethyl-N-[6-methyl-5-[[2-(1-methyl-1H-pyrazol-4-yl)-4-pyridinyl]oxy]-2-...
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.6856    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9894    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0181    6.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508    1.8517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9563    3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6866    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3530    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0193    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  7 29  2  0  0  0  0
  8 31  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,127)
9851

>  <Formula> (4,127)
C22H24N6O3

>  <MolWeight> (4,127)
420.46436

>  <Cat> (4,127)
E1727

>  <Name> (4,127)
Pimicotinib

>  <Synonyms> (4,127)
ABSK021

>  <Target> (4,127)
CSF-1R

>  <Form> (4,127)
Free base

>  <CAS> (4,127)
2253123-16-7

>  <URL> (4,127)
https://www.selleckchem.com/products/pimicotinib.html

$$$$
4-Amino-5-[[(4-methylphenyl)sulfonyl]oxy]-2,7-naphthalenedisulfonic acid
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,128)
9852

>  <Formula> (4,128)
C17H15NO9S3

>  <MolWeight> (4,128)
473.4973

>  <Cat> (4,128)
E1723

>  <Name> (4,128)
NSC16168

>  <Target> (4,128)
Others

>  <Form> (4,128)
Free base

>  <CAS> (4,128)
6837-93-0

>  <URL> (4,128)
https://www.selleckchem.com/products/nsc16168.html

$$$$
3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl...
csChFnd80/04092413262D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.8145    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7403    9.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3930    9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0458   10.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528    9.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6986   10.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,129)
9853

>  <Formula> (4,129)
C23H31ClN4O3S

>  <MolWeight> (4,129)
479.03524

>  <Cat> (4,129)
E1716

>  <Name> (4,129)
SR9011

>  <Target> (4,129)
Others

>  <Form> (4,129)
Free base

>  <CAS> (4,129)
1379686-29-9

>  <URL> (4,129)
https://www.selleckchem.com/products/sr9011.html

$$$$

csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.5818    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (4,130)
9854

>  <Formula> (4,130)
C19H16ClN5OS

>  <MolWeight> (4,130)
397.88124

>  <Cat> (4,130)
E1714

>  <Name> (4,130)
B022

>  <Target> (4,130)
NF-¦ÊB

>  <Form> (4,130)
Free base

>  <CAS> (4,130)
1202764-53-1

>  <URL> (4,130)
https://www.selleckchem.com/products/b022.html

$$$$
2-(4-Methylphenyl)-2-oxoethyl 3-[(2,4-dinitrobenzoyl)amino]benzoate
csChFnd80/04092413262D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.6684    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,131)
9855

>  <Formula> (4,131)
C23H17N3O8

>  <MolWeight> (4,131)
463.39638

>  <Cat> (4,131)
E1712

>  <Name> (4,131)
FM19G11

>  <Target> (4,131)
HIF

>  <Form> (4,131)
Free base

>  <CAS> (4,131)
329932-55-0

>  <URL> (4,131)
https://www.selleckchem.com/products/fm19g11.html

$$$$
Fialuridine
csChFnd80/04092413262D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.3514    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8 13  1  6  0  0  0
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 10 12  1  0  0  0  0
 11  3  1  1  0  0  0
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 12  4  1  6  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (4,132)
9856

>  <Formula> (4,132)
C9H10FIN2O5

>  <MolWeight> (4,132)
372.0889732

>  <Cat> (4,132)
E1709

>  <Name> (4,132)
Fialuridine

>  <Synonyms> (4,132)
FIAU; DRG-0098; NSC 678514

>  <Target> (4,132)
CMV

>  <Form> (4,132)
Free base

>  <CAS> (4,132)
69123-98-4

>  <URL> (4,132)
https://www.selleckchem.com/products/fialuridine.html

$$$$
(2R)-2-[[4-Amino-5-(4-methoxybenzoyl)-2-thiazolyl](4-fluorophenyl)amino]propa...
csChFnd80/04092413262D

 29 31  0  0  1  0  0  0  0  0999 V2000
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    6.9301    2.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1601    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4701    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888    7.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    9.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1725    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5400    4.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4347    6.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8415    7.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2737    5.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0875    6.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5196    4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9264    4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,133)
9858

>  <Formula> (4,133)
C20H19FN4O3S

>  <MolWeight> (4,133)
414.4532632

>  <Cat> (4,133)
E1692

>  <Name> (4,133)
BAY 2965501

>  <Target> (4,133)
Others

>  <Form> (4,133)
Free base

>  <CAS> (4,133)
2732902-08-6

>  <URL> (4,133)
https://www.selleckchem.com/products/bay-2965501.html

$$$$
N-Methyl-N-[3-(3-methyl-1,2,4-triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.3720    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0392    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0372    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9052    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,134)
9860

>  <Formula> (4,134)
C15H15N5O

>  <MolWeight> (4,134)
281.3125

>  <Cat> (4,134)
E1684

>  <Name> (4,134)
C1632

>  <Synonyms> (4,134)
Lin28-let-7 antagonist 1

>  <Target> (4,134)
Others

>  <Form> (4,134)
Free base

>  <CAS> (4,134)
108825-65-6

>  <URL> (4,134)
https://www.selleckchem.com/products/c1632.html

$$$$
1,5-Dihydro-2-imino-10-methyl-N-[2-(4-methyl-1-piperazinyl)ethyl]-5-oxo-1-[2-...
csChFnd80/04092413262D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.6201    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   11.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    5.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    7.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    9.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    6.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   10.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4804   10.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8603   10.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303   11.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704   11.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
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 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,135)
9861

>  <Formula> (4,135)
C26H31N7O2S

>  <MolWeight> (4,135)
505.63504

>  <Cat> (4,135)
E1678

>  <Name> (4,135)
SPOP-i-6lc

>  <Target> (4,135)
E3 Ligase

>  <Form> (4,135)
Free base

>  <CAS> (4,135)
2136270-56-7

>  <URL> (4,135)
https://www.selleckchem.com/products/spop-i-6lc.html

$$$$
N-[5-(2-Methoxy-6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-6-[(3R)-3-piperidinylo...
csChFnd80/04092413262D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
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 11 12  2  0  0  0  0
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 26 28  1  0  0  0  0
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M  END
>  <Mol_ID> (4,136)
9862

>  <Formula> (4,136)
C19H23N7O2

>  <MolWeight> (4,136)
381.43162

>  <Cat> (4,136)
E1667

>  <Name> (4,136)
LY2880070

>  <Target> (4,136)
Chk

>  <Form> (4,136)
Free base

>  <CAS> (4,136)
1375637-35-6

>  <URL> (4,136)
https://www.selleckchem.com/products/ly2880070.html

$$$$
7-[(4-Chlorophenyl)[(3-hydroxy-2-pyridinyl)amino]methyl]-8-quinolinol
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3900    5.3347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,137)
9863

>  <Formula> (4,137)
C21H16ClN3O2

>  <MolWeight> (4,137)
377.82364

>  <Cat> (4,137)
E1661

>  <Name> (4,137)
Adaptaquin

>  <Target> (4,137)
HIF

>  <Form> (4,137)
Free base

>  <CAS> (4,137)
385786-48-1

>  <URL> (4,137)
https://www.selleckchem.com/products/adaptaquin.html

$$$$

csChFnd80/04092413262D

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M  END
>  <Mol_ID> (4,138)
9864

>  <Formula> (4,138)
C17H17ClN4O4

>  <MolWeight> (4,138)
376.79428

>  <Cat> (4,138)
E1658

>  <Name> (4,138)
PRT543

>  <Target> (4,138)
PRMT

>  <Form> (4,138)
Free base

>  <CAS> (4,138)
1989620-03-2

>  <URL> (4,138)
https://www.selleckchem.com/products/prt543.html

$$$$
(10R)-3-[[2-Chloro-5-(ethoxymethyl)-4-pyrimidinyl]oxy]-9,10,11,12-tetrahydro-...
csChFnd80/04092413262D

 32 36  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,139)
9865

>  <Formula> (4,139)
C22H20ClN5O3S

>  <MolWeight> (4,139)
469.9439

>  <Cat> (4,139)
E1657

>  <Name> (4,139)
Gamcemetinib (CC-99677)

>  <Synonyms> (4,139)
BMS-986371

>  <Target> (4,139)
MAPKAPK2

>  <Form> (4,139)
Free base

>  <CAS> (4,139)
1887069-10-4

>  <URL> (4,139)
https://www.selleckchem.com/products/cc-99677.html

$$$$
Î±-[2-[[2-(3-Pyridinyl)ethyl]amino]-4-pyrimidinyl]-2-benzothiazoleacetonitrile
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (4,140)
9866

>  <Formula> (4,140)
C20H16N6S

>  <MolWeight> (4,140)
372.44624

>  <Cat> (4,140)
E1656

>  <Name> (4,140)
AS601245

>  <Target> (4,140)
JNK

>  <Form> (4,140)
Free base

>  <CAS> (4,140)
345987-15-7

>  <URL> (4,140)
https://www.selleckchem.com/products/as601245.html

$$$$
CTPB (enzyme activator)
csChFnd80/04092413262D

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    0.0000    6.6684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    5.1284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7800   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   13.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   13.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 27  1  0  0  0  0
  2 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (4,141)
9867

>  <Formula> (4,141)
C31H43ClF3NO2

>  <MolWeight> (4,141)
554.1268296

>  <Cat> (4,141)
E1654

>  <Name> (4,141)
CTPB

>  <Target> (4,141)
Histone Acetyltransferase

>  <Form> (4,141)
Free base

>  <CAS> (4,141)
586976-24-1

>  <URL> (4,141)
https://www.selleckchem.com/products/ctpb.html

$$$$
N-[4-[[4-[(5-Cyclopentyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]amino]phenyl]-N...
csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
   20.0055    4.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    4.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    2.6675    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.7766    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7461    4.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0066    1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5003    2.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3083    3.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3387    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0783    4.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7456    2.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5846    4.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    2.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (4,142)
9868

>  <Formula> (4,142)
C26H25F3N8O

>  <MolWeight> (4,142)
522.5249096

>  <Cat> (4,142)
E1651

>  <Name> (4,142)
CD532

>  <Target> (4,142)
Aurora Kinase

>  <Form> (4,142)
Free base

>  <CAS> (4,142)
1639009-81-6

>  <URL> (4,142)
https://www.selleckchem.com/products/cd532.html

$$$$
(3S)-N-[3-[2-[[(1R)-2-Hydroxy-1-methylethyl]amino]-6-(4-morpholinyl)-4-pyridi...
csChFnd80/04092413262D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.6685   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6396    6.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448    5.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2989    4.4219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4500    4.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7907    6.2323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    6.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0776    7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317    5.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1080    6.4121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3380    5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 10  1  6  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,143)
9869

>  <Formula> (4,143)
C26H34F3N5O3

>  <MolWeight> (4,143)
521.5750696

>  <Cat> (4,143)
E1649

>  <Name> (4,143)
Exarafenib

>  <Synonyms> (4,143)
KIN-002787, KIN-2787, RAF/KIN_2787

>  <Target> (4,143)
Raf

>  <Form> (4,143)
Free base

>  <CAS> (4,143)
2639957-39-2

>  <URL> (4,143)
https://www.selleckchem.com/products/exarafenib.html

$$$$
N-(3-Chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.7036    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    4.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    1.8341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0372    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3720    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0383    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,144)
9871

>  <Formula> (4,144)
C12H6ClFN4O3

>  <MolWeight> (4,144)
308.6524432

>  <Cat> (4,144)
E1618

>  <Name> (4,144)
TC-S 7009

>  <Target> (4,144)
HIF

>  <Form> (4,144)
Free base

>  <CAS> (4,144)
1422955-31-4

>  <URL> (4,144)
https://www.selleckchem.com/products/tc-s-7009.html

$$$$
3-Pyridinol, 2,6-bis(2-amino-4-pyrimidinyl)-, hydrochloride (1:3)
csChFnd80/04092413262D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.0010    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,145)
9872

>  <Formula> (4,145)
C13H12ClN7O

>  <MolWeight> (4,145)
317.73368

>  <Cat> (4,145)
E1605

>  <Name> (4,145)
Avotaciclib trihydrochloride

>  <Synonyms> (4,145)
BEY1107 trihydrochloride

>  <Target> (4,145)
CDK

>  <Form> (4,145)
Trihydrochloride salt

>  <CAS> (4,145)
1983984-01-5

>  <URL> (4,145)
https://www.selleckchem.com/products/avotaciclib-trihydrochloride.html

$$$$
(3R,3aS,9R,9aS,9bS)-3-[(Dimethylamino)methyl]-3a,4,5,7,8,9,9a,9b-octahydro-9-...
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.8100    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    5.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    3.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    5.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    3.8600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3812    3.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9488    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6884    5.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    5.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3557    3.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6965    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    5.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    5.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14  1  1  6  0  0  0
 14  2  1  0  0  0  0
 14 20  1  0  0  0  0
 15  3  1  1  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,146)
9873

>  <Formula> (4,146)
C17H27NO3

>  <MolWeight> (4,146)
293.40118

>  <Cat> (4,146)
E1603

>  <Name> (4,146)
ACT001(DMAMCL)

>  <Synonyms> (4,146)
DMAMCL, dimethylaminomicheliolide

>  <Target> (4,146)
PAI-1

>  <Form> (4,146)
Free base

>  <CAS> (4,146)
1403357-81-2

>  <URL> (4,146)
https://www.selleckchem.com/products/act001-dmamcl.html

$$$$
2-[[4-[(2S)-2-(5-Chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-piperid...
csChFnd80/04092413262D

 41 47  0  0  1  0  0  0  0  0999 V2000
   16.5911    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7699    1.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0596    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7259    6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3798    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7259    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378    5.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933    7.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    3.8536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0596    8.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    3.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0585    6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0585    3.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248    5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7248    3.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3760    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6962    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5204    4.4082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1608    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9851    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3053    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573    3.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505    3.3545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    5.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.3723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 36  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  1  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38  4  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (4,147)
9874

>  <Formula> (4,147)
C31H31ClN4O5

>  <MolWeight> (4,147)
575.05464

>  <Cat> (4,147)
E1602

>  <Name> (4,147)
Lotiglipron

>  <Synonyms> (4,147)
PF-07081532

>  <Target> (4,147)
Glucagon Receptor

>  <Form> (4,147)
Free base

>  <CAS> (4,147)
2401892-75-7

>  <URL> (4,147)
https://www.selleckchem.com/products/lotiglipron.html

$$$$
N-[(1S)-1-(6-Amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-naphtha...
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.0033    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    5.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6708    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    4.0564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    6.7238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3382    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3382    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
 10 30  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (4,148)
9875

>  <Formula> (4,148)
C25H20F3N3O

>  <MolWeight> (4,148)
435.4410096

>  <Cat> (4,148)
E1599

>  <Name> (4,148)
VT107

>  <Target> (4,148)
TEAD

>  <Form> (4,148)
Free base

>  <CAS> (4,148)
2417718-63-7

>  <URL> (4,148)
https://www.selleckchem.com/products/vt107.html

$$$$
N-Methyl-3-(1-methyl-1H-imidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]amino]be...
csChFnd80/04092413262D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.3388    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989    9.5422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0389    8.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989    6.4621    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    8.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    9.4091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    9.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   10.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6488    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1888    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9588    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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  2  5  2  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 15  1  0  0  0  0
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 20 22  2  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,149)
9876

>  <Formula> (4,149)
C18H17F3N4O2S

>  <MolWeight> (4,149)
410.4133896

>  <Cat> (4,149)
E1598

>  <Name> (4,149)
VT103

>  <Target> (4,149)
TEAD

>  <Form> (4,149)
Free base

>  <CAS> (4,149)
2290608-13-6

>  <URL> (4,149)
https://www.selleckchem.com/products/vt103.html

$$$$
N-[2-[[2-(3-Methoxyphenoxy)phenyl]amino]-2-oxoethyl]-1-naphthalenecarboxamide
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9400    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,150)
9877

>  <Formula> (4,150)
C26H22N2O4

>  <MolWeight> (4,150)
426.46388

>  <Cat> (4,150)
E1596

>  <Name> (4,150)
AOH1996

>  <Target> (4,150)
DNA/RNA Synthesis

>  <Form> (4,150)
Free base

>  <CAS> (4,150)
2089314-64-5

>  <URL> (4,150)
https://www.selleckchem.com/products/aoh1996.html

$$$$
Ethanone, 1-[7-[[2-[[4-(4-ethyl-1-piperazinyl)phenyl]amino]-4-pyridinyl]amino...
csChFnd80/04092413262D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.1457    4.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    1.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4805    4.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8164    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1502    8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8142    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4816    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    7.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4827    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4827    8.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,151)
9878

>  <Formula> (4,151)
C27H32N6O

>  <MolWeight> (4,151)
456.58258

>  <Cat> (4,151)
E1579

>  <Name> (4,151)
UCL-TRO-1938

>  <Target> (4,151)
PI3K

>  <Form> (4,151)
Free base

>  <CAS> (4,151)
2919575-27-0

>  <URL> (4,151)
https://www.selleckchem.com/products/ucl-tro-1938.html

$$$$
7-(2-Amino-6-fluorophenyl)-1-(4,6-dicyclopropyl-5-pyrimidinyl)-4-[(2S,5R)-2,5...
csChFnd80/04092413262D

 44 50  0  0  1  0  0  0  0  0999 V2000
    4.6200   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    6.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0100    9.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2 26  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 38  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
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 27 28  1  0  0  0  0
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 34  3  1  1  0  0  0
 34 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 37  6  1  6  0  0  0
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 39 40  2  0  0  0  0
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 41 43  2  0  0  0  0
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M  END
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C32H32F2N8O2

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garsorasib (D-1553 )

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Ras

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2559761-14-5

>  <URL> (4,152)
https://www.selleckchem.com/products/d-1553.html

$$$$
N-[2-Chloro-5-[(dimethylamino)sulfonyl]phenyl]-2-propenamide
csChFnd80/04092413262D

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M  END
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C11H13ClN2O3S

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793719-01-4

>  <URL> (4,153)
https://www.selleckchem.com/products/en450.html

$$$$
3-(4-Bromophenyl)-6-[[4-(4-methoxyphenyl)-1-piperazinyl]methyl]thiazolo[2,3-c...
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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C22H22BrN5OS

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Ferroptosis

>  <Form> (4,154)
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>  <CAS> (4,154)
862808-01-3

>  <URL> (4,154)
https://www.selleckchem.com/products/fsen1.html

$$$$
4-[4-[[1-[4-[[[trans-3-(4-Cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobut...
csChFnd80/04092413262D

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9882

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Luxdegalutamide

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PROTAC

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2750830-09-0

>  <URL> (4,155)
https://www.selleckchem.com/products/arv-766.html

$$$$
2,5,7-Trimethyl-6-[[(3R)-1-[4-[6-(4-morpholinylmethyl)-3-pyridazinyl]phenyl]-...
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M  END
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9883

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C27H32N8O2

>  <MolWeight> (4,156)
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E1549

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AZD0095

>  <Target> (4,156)
MCT

>  <Form> (4,156)
Free base

>  <CAS> (4,156)
2750001-23-9

>  <URL> (4,156)
https://www.selleckchem.com/products/azd0095.html

$$$$
N-[1,4-Dihydro-4-[3-(5-methyl-2-furanyl)-1-phenyl-1H-pyrazol-4-yl]-1,3,5-tria...
csChFnd80/04092413262D

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M  END
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9884

>  <Formula> (4,157)
C25H21N7O2

>  <MolWeight> (4,157)
451.47994

>  <Cat> (4,157)
E1538

>  <Name> (4,157)
PRGL493

>  <Target> (4,157)
Others

>  <Form> (4,157)
Free base

>  <CAS> (4,157)
2479378-45-3

>  <URL> (4,157)
https://www.selleckchem.com/products/prgl493.html

$$$$
7-[(2,3-Dichlorophenyl)(2-pyridinylamino)methyl]-8-quinolinol
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
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9885

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C21H15Cl2N3O

>  <MolWeight> (4,158)
396.2693

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E1537

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MMRi62

>  <Target> (4,158)
MDM2/MDMX

>  <Form> (4,158)
Free base

>  <CAS> (4,158)
352693-80-2

>  <URL> (4,158)
https://www.selleckchem.com/products/mmri62.html

$$$$
2-Pyrrolidinecarboxamide, N-(3-chloro-4-fluorophenyl)-3,4-dihydroxy-N-methyl-...
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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9886

>  <Formula> (4,159)
C19H16ClF4N3O4

>  <MolWeight> (4,159)
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E1529

>  <Name> (4,159)
ART812

>  <Target> (4,159)
DNA/RNA Synthesis inhibitor

>  <Form> (4,159)
Free base

>  <CAS> (4,159)
2607138-82-7

>  <URL> (4,159)
https://www.selleckchem.com/products/art812.html

$$$$
N-[(1R,2R)-2-Methoxycyclobutyl]-7-(methylamino)-5-[(2-oxo[1(2H),2â²-bipyridin]..
csChFnd80/04092413262D

 34 38  0  0  1  0  0  0  0  0999 V2000
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C23H24N8O3

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Zasocitinib

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NDI-034858; TAK-279

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JAK

>  <Form> (4,160)
Free base

>  <CAS> (4,160)
2272904-53-5

>  <URL> (4,160)
https://www.selleckchem.com/products/zasocitinib.html

$$$$
6-(3,5-Dimethyl-4-isoxazolyl)-N-methyl-1-(phenylmethyl)-1H-imidazo[4,5-b]pyri...
csChFnd80/04092413262D

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9888

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C19H19N5O

>  <MolWeight> (4,161)
333.38706

>  <Cat> (4,161)
E1517

>  <Name> (4,161)
ZEN-3694

>  <Target> (4,161)
Epigenetic Reader Domain

>  <Form> (4,161)
Free base

>  <CAS> (4,161)
1643947-30-1

>  <URL> (4,161)
https://www.selleckchem.com/products/zen-3694.html

$$$$
4-[2,3-Dihydro-7-methoxy-3-methyl-8-(1-methyl-1H-pyrazol-4-yl)-2-oxo-1H-imida...
csChFnd80/04092413262D

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9889

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C23H17FN6O2

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428.4184832

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M3541

>  <Target> (4,162)
ATM/ATR

>  <Form> (4,162)
Free base

>  <CAS> (4,162)
1360628-91-6

>  <URL> (4,162)
https://www.selleckchem.com/products/m3541.html

$$$$
4,5-Dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-3-carboxa...
csChFnd80/04092413262D

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>  <Mol_ID> (4,163)
9890

>  <Formula> (4,163)
C19H17N5O

>  <MolWeight> (4,163)
331.37118

>  <Cat> (4,163)
E1509

>  <Name> (4,163)
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>  <Synonyms> (4,163)
CGT9486, PLX 9486

>  <Target> (4,163)
c-Kit

>  <Form> (4,163)
Free base

>  <CAS> (4,163)
1616385-51-3

>  <URL> (4,163)
https://www.selleckchem.com/products/bezuclastinib.html

$$$$
3-Pyridinecarboxamide, 2-amino-N-(4-hydroxybicyclo[2.2.2]oct-1-yl)-5-[4-[(1R,...
csChFnd80/04092413262D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,164)
9891

>  <Formula> (4,164)
C34H42N4O7

>  <MolWeight> (4,164)
618.71988

>  <Cat> (4,164)
E1507

>  <Name> (4,164)
Zilurgisertib fumarate

>  <Synonyms> (4,164)
INCB-000928 fumarate, NBU-928 fumarate

>  <Target> (4,164)
ALK

>  <Form> (4,164)
Fumarate

>  <CAS> (4,164)
2173390-30-0

>  <URL> (4,164)
https://www.selleckchem.com/products/zilurgisertib-fumarate.html

$$$$
4-[3-[4-Cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-1-imidaz...
csChFnd80/04092413262D

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M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  END
>  <Mol_ID> (4,165)
9893

>  <Formula> (4,165)
C21H13D3F4N4O2S

>  <MolWeight> (4,165)
467.454438134

>  <Cat> (4,165)
E1502

>  <Name> (4,165)
Deutenzalutamide

>  <Synonyms> (4,165)
HC-1119,?MDV3100

>  <Target> (4,165)
Androgen Receptor

>  <Form> (4,165)
free base

>  <CAS> (4,165)
1443331-82-5

>  <URL> (4,165)
https://www.selleckchem.com/products/deutenzalutamide.html

$$$$
(2R)-7-Chloro-N-[[1,2-dihydro-6-methyl-4-(methylthio)-2-oxo-3-pyridinyl]methy...
csChFnd80/04092413262D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,166)
9894

>  <Formula> (4,166)
C28H36ClN3O5S

>  <MolWeight> (4,166)
562.12054

>  <Cat> (4,166)
E1497

>  <Name> (4,166)
Tulmimetostat

>  <Synonyms> (4,166)
CPI-0209

>  <Target> (4,166)
EZH1/2

>  <Form> (4,166)
Free base

>  <CAS> (4,166)
2567686-02-4

>  <URL> (4,166)
https://www.selleckchem.com/products/tulmimetostat.html

$$$$
1,5-Anhydro-3-[[5-chloro-4-[4-fluoro-2-(1-hydroxy-1-methylethyl)-1-(1-methyle...
csChFnd80/04092413262D

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 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,167)
9895

>  <Formula> (4,167)
C22H27ClFN5O3

>  <MolWeight> (4,167)
463.9328832

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E1495

>  <Name> (4,167)
PF-07220060 (CDK4/6-IN-6)

>  <Synonyms> (4,167)
CDK4/6-IN-6

>  <Target> (4,167)
CDK

>  <Form> (4,167)
Free base

>  <CAS> (4,167)
2380321-51-5

>  <URL> (4,167)
https://www.selleckchem.com/products/pf-07220060.html

$$$$
5-Methyl-N-[5-(2-pyrazinyl)-2-pyridinyl]-4-[2-(trifluoromethyl)-4-pyridinyl]-...
csChFnd80/04092413262D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.8298    6.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (4,168)
9896

>  <Formula> (4,168)
C21H16F3N7O

>  <MolWeight> (4,168)
439.3932496

>  <Cat> (4,168)
E1486

>  <Name> (4,168)
Zamaporvint (RXC004)

>  <Target> (4,168)
Wnt/beta-catenin

>  <Form> (4,168)
Free base

>  <CAS> (4,168)
1900754-56-4

>  <URL> (4,168)
https://www.selleckchem.com/products/rxc004.html

$$$$
4-Amino-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2(1H)-one
csChFnd80/04092413262D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7723    3.2864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 16  1  0  0  0  0
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  8 10  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,169)
9897

>  <Formula> (4,169)
C14H8ClF3N4O

>  <MolWeight> (4,169)
340.6877296

>  <Cat> (4,169)
E1485

>  <Name> (4,169)
IDE397 (GSK-4362676)

>  <Target> (4,169)
MAT2A

>  <Form> (4,169)
free base

>  <CAS> (4,169)
2439277-80-0

>  <URL> (4,169)
https://www.selleckchem.com/products/ide397-gsk-4362676.html

$$$$
2-Naphthalenecarboxamide, N-[[[4-(2-benzoxazolyl)phenyl]amino]thioxomethyl]-
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.0100    5.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0100    2.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    1.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5398    6.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,170)
9898

>  <Formula> (4,170)
C25H17N3O2S

>  <MolWeight> (4,170)
423.48638

>  <Cat> (4,170)
E1484

>  <Name> (4,170)
PDS-0330

>  <Target> (4,170)
Others

>  <Form> (4,170)
Free base

>  <CAS> (4,170)
2904682-19-3

>  <URL> (4,170)
https://www.selleckchem.com/products/pds-0330.html

$$$$
N-Methyl-3-(1-methyl-1H-imidazol-4-yl)-4-[[[4-(trifluoromethyl)phenyl]methyl]...
csChFnd80/04092413262D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4700    6.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    7.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9400    7.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    6.4298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  8 23  1  0  0  0  0
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M  END
>  <Mol_ID> (4,171)
9899

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IK-930

>  <Target> (4,171)
TEAD

>  <Form> (4,171)
Free base

>  <CAS> (4,171)
2563892-44-2

>  <URL> (4,171)
https://www.selleckchem.com/products/ik-930.html

$$$$
7,9-Dihydro-2-[2-(1-methylethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)-1...
csChFnd80/04092413262D

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>  <Mol_ID> (4,172)
9900

>  <Formula> (4,172)
C26H23F3N6O

>  <MolWeight> (4,172)
492.4956296

>  <Cat> (4,172)
E1479

>  <Name> (4,172)
I-138

>  <Target> (4,172)
DUB

>  <Form> (4,172)
Free base

>  <CAS> (4,172)
2098211-50-6

>  <URL> (4,172)
https://www.selleckchem.com/products/i-138.html

$$$$
(2E)-N-[4-[(3-Chloro-2-fluorophenyl)amino]-7-[2-[(1R,5S)-3-methyl-3-azabicycl...
csChFnd80/04092413262D

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M  END
>  <Mol_ID> (4,173)
9901

>  <Formula> (4,173)
C30H30ClFN6O2

>  <MolWeight> (4,173)
561.0496032

>  <Cat> (4,173)
E1478

>  <Name> (4,173)
BDTX-1535

>  <Synonyms> (4,173)
EGFR-IN-76

>  <Target> (4,173)
EGFR

>  <Form> (4,173)
Free base

>  <CAS> (4,173)
2607829-38-7

>  <URL> (4,173)
https://www.selleckchem.com/products/bdtx-1535.html

$$$$
3-[1-[[[1-(2-Benzofuranylmethyl)-1H-indol-7-yl]carbonyl]amino]cyclopropyl]bic...
csChFnd80/04092413262D

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>  <Mol_ID> (4,174)
9902

>  <Formula> (4,174)
C27H24N2O4

>  <MolWeight> (4,174)
440.49046

>  <Cat> (4,174)
E1477

>  <Name> (4,174)
EP4-IN-1

>  <Target> (4,174)
Prostaglandin Receptor

>  <Form> (4,174)
Free base

>  <CAS> (4,174)
2455480-28-9

>  <URL> (4,174)
https://www.selleckchem.com/products/kf-0210.html

$$$$
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-4-methyl-4-[3-[4...
csChFnd80/04092413262D

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    7.1431    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105    4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    3.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778    4.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    7.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778    7.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    4.8578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4390    6.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9570    3.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9705    6.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9074    3.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  2 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  1  0  0  0
  6 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10  1  1  1  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (4,175)
9903

>  <Formula> (4,175)
C23H27N7O2S

>  <MolWeight> (4,175)
465.57118

>  <Cat> (4,175)
E1474

>  <Name> (4,175)
BI-2865

>  <Target> (4,175)
Ras

>  <Form> (4,175)
Free base

>  <CAS> (4,175)
2937327-93-8

>  <URL> (4,175)
https://www.selleckchem.com/products/bi-2865.html

$$$$
Benzamide, N-hydroxy-4-[[5-(2-thienyl)-1H-tetrazol-1-yl]methyl]-
csChFnd80/04092413262D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.4902    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6503    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    5.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603    5.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    3.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    3.2598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    5.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    5.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102    3.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,176)
9904

>  <Formula> (4,176)
C13H11N5O2S

>  <MolWeight> (4,176)
301.32374

>  <Cat> (4,176)
E1469

>  <Name> (4,176)
ITF3756

>  <Target> (4,176)
HDAC6?selective inhibitors

>  <Form> (4,176)
Free base

>  <CAS> (4,176)
2247608-27-9

>  <URL> (4,176)
https://www.selleckchem.com/products/itf3756.html

$$$$
6-[[3,5-Bis(1,1-dimethylethyl)phenyl](2-methylpropyl)amino]-3-pyridinecarboxy...
csChFnd80/04092413262D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.6684    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    5.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3356    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,177)
9905

>  <Formula> (4,177)
C24H34N2O2

>  <MolWeight> (4,177)
382.53896

>  <Cat> (4,177)
E1468

>  <Name> (4,177)
MSU-42011

>  <Target> (4,177)
Retinoid Receptor

>  <Form> (4,177)
free base

>  <CAS> (4,177)
2456434-36-7

>  <URL> (4,177)
https://www.selleckchem.com/products/msu-42011.html

$$$$
Palovarotene
csChFnd80/04092413262D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    4.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341    9.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   10.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5370    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    9.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3070    6.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2970    2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655    2.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6870    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9970    7.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (4,178)
9906

>  <Formula> (4,178)
C27H30N2O2

>  <MolWeight> (4,178)
414.5393

>  <Cat> (4,178)
E1445

>  <Name> (4,178)
Palovarotene

>  <Synonyms> (4,178)
R 667, Ro 3300074

>  <Target> (4,178)
Retinoid Receptor

>  <Form> (4,178)
Free base

>  <CAS> (4,178)
410528-02-8

>  <URL> (4,178)
https://www.selleckchem.com/products/palovarotene.html

$$$$
2-[[5-[(2-Methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetamide
csChFnd80/04092413262D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    5.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    5.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0376    7.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3594    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8530    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 21  1  0  0  0  0
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 10 12  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (4,179)
9907

>  <Formula> (4,179)
C18H18N4O2S

>  <MolWeight> (4,179)
354.42612

>  <Cat> (4,179)
E1436

>  <Name> (4,179)
A2ti-2

>  <Target> (4,179)
Anti-infection

>  <Form> (4,179)
free base

>  <CAS> (4,179)
482646-13-9

>  <URL> (4,179)
https://www.selleckchem.com/products/a2ti-2.html

$$$$
5-(2-Chlorophenyl)-1,2-dihydro-3-methyl-8-(4-morpholinyl)pyrazolo[4,3-b]pyrid...
csChFnd80/04092413262D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    2.3485    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1629    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1629    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9329    4.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  6  9  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,180)
9908

>  <Formula> (4,180)
C20H19ClN6O

>  <MolWeight> (4,180)
394.85746

>  <Cat> (4,180)
E1435

>  <Name> (4,180)
Tinengotinib

>  <Synonyms> (4,180)
TT-00420

>  <Target> (4,180)
Aurora Kinase

>  <Form> (4,180)
Free base

>  <CAS> (4,180)
2230490-29-4

>  <URL> (4,180)
https://www.selleckchem.com/products/tinengotinib.html

$$$$
2-Amino-4-[(4aS)-8-chloro-10-fluoro-2,3,4,4a,5,6-hexahydro-12-oxo-3-(1-oxo-2-...
csChFnd80/04092413262D

 37 41  0  0  1  0  0  0  0  0999 V2000
    5.7906    1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    7.9109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    2.5761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5238    6.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6129    5.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9225    8.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1004    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0613    5.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899    8.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1503    4.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,181)
9909

>  <Formula> (4,181)
C25H19ClF2N4O3S

>  <MolWeight> (4,181)
528.9581664

>  <Cat> (4,181)
E1433

>  <Name> (4,181)
LY3537982 (KRAS G12C inhibitor 19)

>  <Target> (4,181)
Ras

>  <Form> (4,181)
Free base

>  <CAS> (4,181)
2649788-46-3

>  <URL> (4,181)
https://www.selleckchem.com/products/ly3537982.html

$$$$
N-[4-[4-Amino-5-[3-fluoro-4-[(4-methyl-2-pyrimidinyl)oxy]phenyl]-7-methyl-7H-...
csChFnd80/04092413262D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   11.4492    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,182)
9910

>  <Formula> (4,182)
C28H24FN7O2

>  <MolWeight> (4,182)
509.5342632

>  <Cat> (4,182)
E1431

>  <Name> (4,182)
Lirafugratinib

>  <Synonyms> (4,182)
RLY-4008

>  <Target> (4,182)
FGFR inhibitor

>  <Form> (4,182)
Free base

>  <CAS> (4,182)
2549174-42-5

>  <URL> (4,182)
https://www.selleckchem.com/products/lirafugratinib.html

$$$$
4-(Cyclohexylamino)-2-[[2-methoxy-4-(2-oxo-1-pyrrolidinyl)phenyl]amino]-7H-py...
csChFnd80/04092413262D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
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9911

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C24H27N7O2

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445.51688

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E1428

>  <Name> (4,183)
Mps1-IN-6 (Compound 9)

>  <Target> (4,183)
Mps1

>  <Form> (4,183)
free base

>  <CAS> (4,183)
2489220-49-5

>  <URL> (4,183)
https://www.selleckchem.com/products/mps1-in-6-compound-9-.html

$$$$
[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-3-oxo-1H-isoindol-5-yl]methyl N-[2-f...
csChFnd80/04092413262D

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M  END
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9912

>  <Formula> (4,184)
C22H17F4N3O6

>  <MolWeight> (4,184)
495.3804928

>  <Cat> (4,184)
E1427

>  <Name> (4,184)
MRT-2359

>  <Target> (4,184)
E3 Ligase

>  <Form> (4,184)
free base

>  <CAS> (4,184)
2803881-11-8

>  <URL> (4,184)
https://www.selleckchem.com/products/mrt-2359.html

$$$$
6-[4-[(1,2,3,4,5,6-Hexahydro-5-oxobenzo[h]-1,6-naphthyridin-8-yl)methyl]-1-pi...
csChFnd80/04092413262D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,185)
9913

>  <Formula> (4,185)
C23H24N6O

>  <MolWeight> (4,185)
400.47626

>  <Cat> (4,185)
E1425

>  <Name> (4,185)
Nesuparib

>  <Synonyms> (4,185)
JPI-547, NOV140201

>  <Target> (4,185)
PARP

>  <Form> (4,185)
free base

>  <CAS> (4,185)
2055357-64-5

>  <URL> (4,185)
https://www.selleckchem.com/products/nesuparib.html

$$$$
2-[[4-(2-Ethylphenyl)-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]...
csChFnd80/04092413262D

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9914

>  <Formula> (4,186)
C20H22N4O2S

>  <MolWeight> (4,186)
382.47928

>  <Cat> (4,186)
E1421

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A2ti-1

>  <Target> (4,186)
Anti-infection

>  <Form> (4,186)
free base

>  <CAS> (4,186)
570390-00-0

>  <URL> (4,186)
https://www.selleckchem.com/products/a2ti-1.html

$$$$
2-Amino-6-fluoro-N-[5-fluoro-4-(1-methyl-1H-imidazol-5-yl)-3-pyridinyl]pyrazo...
csChFnd80/04092413262D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    2.7106    6.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2 17  1  0  0  0  0
  4 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (4,187)
9915

>  <Formula> (4,187)
C16H12F2N8O

>  <MolWeight> (4,187)
370.3162864

>  <Cat> (4,187)
E1411

>  <Name> (4,187)
Tuvusertib

>  <Synonyms> (4,187)
M1774, ATR inhibitor 1

>  <Target> (4,187)
ATM/ATR

>  <Form> (4,187)
free base

>  <CAS> (4,187)
1613200-51-3

>  <URL> (4,187)
https://www.selleckchem.com/products/tuvusertib.html

$$$$
Fluspirilene
csChFnd80/04092413262D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.4954    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    9.2402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    5.2464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.7684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    7.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    9.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1816    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5152    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,188)
9916

>  <Formula> (4,188)
C29H31F2N3O

>  <MolWeight> (4,188)
475.5727464

>  <Cat> (4,188)
E1410

>  <Name> (4,188)
Fluspirilene

>  <Synonyms> (4,188)
R 6218, Redeptin

>  <Target> (4,188)
Calcium Channel

>  <Form> (4,188)
free base

>  <CAS> (4,188)
1841-19-6

>  <URL> (4,188)
https://www.selleckchem.com/products/fluspirilene.html

$$$$
3-[[4-[Methyl[4-[[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]amino]phenyl]am...
csChFnd80/04092413262D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.0035    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    1.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6742    3.8501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080    3.0801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.0080    1.5400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (4,189)
9918

>  <Formula> (4,189)
C25H22F3N7O4S

>  <MolWeight> (4,189)
573.5468896

>  <Cat> (4,189)
E1395

>  <Name> (4,189)
GW806742X

>  <Target> (4,189)
Mixed Lineage Kinase

>  <Form> (4,189)
free base

>  <CAS> (4,189)
579515-63-2

>  <URL> (4,189)
https://www.selleckchem.com/products/gw806742x.html

$$$$
2-Methyldibenz[cd,g]indazol-6(2H)-one
csChFnd80/04092413262D

 18 21  0  0  0  0  0  0  0  0999 V2000
    6.1503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    5.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (4,190)
9919

>  <Formula> (4,190)
C15H10N2O

>  <MolWeight> (4,190)
234.2527

>  <Cat> (4,190)
E1391

>  <Name> (4,190)
SP 600125, negative control

>  <Synonyms> (4,190)
JNK inhibitor II, negative control

>  <Target> (4,190)
JNK

>  <Form> (4,190)
free base

>  <CAS> (4,190)
54642-23-8

>  <URL> (4,190)
https://www.selleckchem.com/products/sp-600125.html

$$$$
Eeyarestatin I
csChFnd80/04092413262D

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.3900    7.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    9.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    9.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616    9.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    8.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    9.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1135    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    8.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    9.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581    8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5040    9.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.7729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6311   14.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611   16.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1711   14.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    7.1044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2998    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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9923

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E1381

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NX-2127

>  <Target> (4,194)
BTK

>  <Form> (4,194)
free base

>  <CAS> (4,194)
2416131-46-7

>  <URL> (4,194)
https://www.selleckchem.com/products/nx-2127.html

$$$$
1-[4-[Bis(4-chlorophenyl)methyl]-1-piperazinyl]-3-nitro-1,2-propanedione 2-oxime
csChFnd80/04092413262D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  CFW   7 B_NG_STER 3
M  END
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9924

>  <Formula> (4,195)
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>  <MolWeight> (4,195)
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E1375

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JKE-1674

>  <Target> (4,195)
Peroxidases

>  <Form> (4,195)
free base

>  <CAS> (4,195)
2421119-60-8

>  <URL> (4,195)
https://www.selleckchem.com/products/jke-1674.html

$$$$
3-[[5-(1-Azetidinylcarbonyl)-2-pyrazinyl]oxy]-5-[(1S)-2-methoxy-1-methylethox...
csChFnd80/04092413262D

 35 38  0  0  1  0  0  0  0  0999 V2000
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M  END
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9925

>  <Formula> (4,196)
C24H26N6O5

>  <MolWeight> (4,196)
478.50044

>  <Cat> (4,196)
E1353

>  <Name> (4,196)
AZD1656

>  <Target> (4,196)
Carbohydrate Metabolism

>  <Form> (4,196)
free base

>  <CAS> (4,196)
919783-22-5

>  <URL> (4,196)
https://www.selleckchem.com/products/azd1656.html

$$$$
N-[(2-Amino-6-fluorophenyl)methyl]-N-[2-(tetrahydro-1,1-dioxido-2H-thiopyran-...
csChFnd80/04092413262D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (4,197)
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>  <MolWeight> (4,197)
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>  <Name> (4,197)
TP-1454

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PKM

>  <Form> (4,197)
free base

>  <CAS> (4,197)
2490276-04-3

>  <URL> (4,197)
https://www.selleckchem.com/products/tp-1454.html

$$$$

csChFnd80/04092413262D

 35 36  0  0  0  0  0  0  0  0999 V2000
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    2.6673    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   13.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   13.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  3  0  0  0
  8 10  2  3  0  0  0
  9 23  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 14 30  1  0  0  0  0
 15 27  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  CFW   8 B_NG_STER 3
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (4,198)
9927

>  <Formula> (4,198)
C22H18Cl4N6O3

>  <MolWeight> (4,198)
556.22872

>  <Cat> (4,198)
E1327

>  <Name> (4,198)
CWI1-2 hydrochloride

>  <Target> (4,198)
Apoptosis related

>  <Form> (4,198)
hydrochloride

>  <CAS> (4,198)
2408590-37-2

>  <URL> (4,198)
https://www.selleckchem.com/products/cwi1-2-hydrochloride.html

$$$$
(5S,5â²S)-5,5â²-[(2,2â²-Dichloro[1,1â²-biphenyl]-3,3â²-diyl)bis[(3-methoxy-5
csChFnd80/04092413262D

 48 53  0  0  1  0  0  0  0  0999 V2000
   12.4986    6.6684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    5.3347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086   10.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386   12.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0486    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8186    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3873    3.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4986    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2686    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8886    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5786    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1186    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4286    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    9.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7386    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5086    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2586    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7271    6.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    8.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    9.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1286    5.3347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6602    5.1738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5023    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9803    3.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6467    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 13 42  2  0  0  0  0
 14 47  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39  9  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  1  0  0  0  0
 44 12  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (4,199)
9928

>  <Formula> (4,199)
C34H36Cl2N8O4

>  <MolWeight> (4,199)
691.60684

>  <Cat> (4,199)
E1322

>  <Name> (4,199)
GS-4224

>  <Synonyms> (4,199)
Evixapodlin, PD-1/PD-L1-IN 7

>  <Target> (4,199)
PD-1/PD-L1

>  <Form> (4,199)
free base

>  <CAS> (4,199)
2374856-75-2

>  <URL> (4,199)
https://www.selleckchem.com/products/gs-4224.html

$$$$
N1-(1H-Benzimidazol-2-ylmethyl)-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4...
csChFnd80/04092413262D

 26 29  0  0  1  0  0  0  0  0999 V2000
    4.6201    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    6.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8352    9.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    6.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9673    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  1  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (4,200)
9929

>  <Formula> (4,200)
C21H27N5

>  <MolWeight> (4,200)
349.47258

>  <Cat> (4,200)
E1318

>  <Name> (4,200)
Mavorixafor

>  <Synonyms> (4,200)
AMD-070

>  <Target> (4,200)
CXCR

>  <Form> (4,200)
Free base

>  <CAS> (4,200)
558447-26-0

>  <URL> (4,200)
https://www.selleckchem.com/products/mavorixafor.html

$$$$
Ubrogepant
csChFnd80/04092413262D

 40 45  0  0  0  0  0  0  0  0999 V2000
   13.0042   11.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    8.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.5637    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    2.1037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9877    8.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3946    7.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5808    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8267    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1486   10.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4251    9.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8705    6.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6551   10.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9314    8.7183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0102    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4074    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0102    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    5.3348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6201    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801    4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    5.3348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3101    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 27  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29  3  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 34  1  0  0  0  0
 34 11  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (4,201)
9930

>  <Formula> (4,201)
C29H26F3N5O3

>  <MolWeight> (4,201)
549.5436496

>  <Cat> (4,201)
E1280

>  <Name> (4,201)
Ubrogepant

>  <Synonyms> (4,201)
MK-1602

>  <Target> (4,201)
CGRP Receptor

>  <Form> (4,201)
Free base

>  <CAS> (4,201)
1374248-77-7

>  <URL> (4,201)
https://www.selleckchem.com/products/ubrogepant.html

$$$$
Methyl 2-[[(5-bromo-4-fluoro-2-methylphenyl)amino]sulfonyl]-5-[[(3,5-dichloro...
csChFnd80/04092413262D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    5.3348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    3.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    6.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    5.3348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    6.6685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839    5.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    7.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   10.6697    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1704    9.3360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5503   12.0033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7700    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,202)
9931

>  <Formula> (4,202)
C21H16BrCl2FN2O6S2

>  <MolWeight> (4,202)
626.2999432

>  <Cat> (4,202)
E1267

>  <Name> (4,202)
MDL-800

>  <Target> (4,202)
Sirtuin

>  <Form> (4,202)
free base

>  <CAS> (4,202)
2275619-53-7

>  <URL> (4,202)
https://www.selleckchem.com/products/mdl-800.html

$$$$
Thieno[2,3-d]pyrimidin-4-amine, N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-, h...
csChFnd80/04092413262D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.2400    6.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3212    6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    8.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    9.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5502   10.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402    9.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100   10.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    5.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,203)
9933

>  <Formula> (4,203)
C17H20ClN3O2S

>  <MolWeight> (4,203)
365.8776

>  <Cat> (4,203)
E1221

>  <Name> (4,203)
CIA1

>  <Synonyms> (4,203)
COUP-TFII inhibitor A1

>  <Target> (4,203)
Others

>  <Form> (4,203)
free base

>  <CAS> (4,203)
1049691-47-5

>  <URL> (4,203)
https://www.selleckchem.com/products/cia1.html

$$$$
2,6-Dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(1-pipe...
csChFnd80/04092413262D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.6699    3.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    4.1149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735    2.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2335    5.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    6.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    7.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    7.1950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6710    2.5749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   15.0058    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6721    9.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0058    8.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3394    6.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3394    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6731    7.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6731    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0069    6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0069    4.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,204)
9934

>  <Formula> (4,204)
C24H30Cl2N6O2S

>  <MolWeight> (4,204)
537.505

>  <Cat> (4,204)
E1217

>  <Name> (4,204)
PCLX-001 (DDD86481)

>  <Synonyms> (4,204)
DDD86481

>  <Target> (4,204)
Others

>  <Form> (4,204)
Free base

>  <CAS> (4,204)
1215011-08-7

>  <URL> (4,204)
https://www.selleckchem.com/products/pclx-001-ddd86481.html

$$$$
6-(4-Cyclopropyl-6-methoxy-5-pyrimidinyl)-1-[[4-[1-(1-methylethyl)-4-(trifluo...
csChFnd80/04092413262D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.0009    4.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089    5.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4906    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9506    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5193    4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1456    3.5542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9261    5.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8928    6.3679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5636   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1458    6.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0975    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6520    5.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6343    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2606    2.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7787    5.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1123    4.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,205)
9935

>  <Formula> (4,205)
C27H25F3N8O

>  <MolWeight> (4,205)
534.5356096

>  <Cat> (4,205)
E1214

>  <Name> (4,205)
KSQ-4279

>  <Synonyms> (4,205)
USP1-IN-1

>  <Target> (4,205)
DUB

>  <Form> (4,205)
free base

>  <CAS> (4,205)
2446480-97-1

>  <URL> (4,205)
https://www.selleckchem.com/products/ksq-4279.html

$$$$
(Î²S)-Î²-[3-[[(4R)-3,4-Dihydro-4-methyl-1,1-dioxido-2H-5,1,2-benzoxathiazepin-2..
csChFnd80/04092413262D

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   18.8291    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,206)
9936

>  <Formula> (4,206)
C28H30N4O6S

>  <MolWeight> (4,206)
550.626

>  <Cat> (4,206)
E1141

>  <Name> (4,206)
KI696

>  <Target> (4,206)
NRF2

>  <Form> (4,206)
free base

>  <CAS> (4,206)
1799974-70-1

>  <URL> (4,206)
https://www.selleckchem.com/products/ki696.html

$$$$
4-[3-[4-Cyano-2-fluoro-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo...
csChFnd80/04092413262D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.1292    3.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900    8.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013    6.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    8.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397    0.2789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0534    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4602    2.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7061    1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    8.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    9.9235    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 19  1  0  0  0  0
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M  END
>  <Mol_ID> (4,207)
9937

>  <Formula> (4,207)
C21H15F5N4O2S

>  <MolWeight> (4,207)
482.426416

>  <Cat> (4,207)
E0608

>  <Name> (4,207)
Pyrilutamide(KX-826)

>  <Synonyms> (4,207)
KX-826

>  <Target> (4,207)
Androgen Receptor

>  <Form> (4,207)
Ester

>  <CAS> (4,207)
1272719-00-2

>  <URL> (4,207)
https://www.selleckchem.com/products/kx-826.html

$$$$
(3S)-1-[(2R)-2-[[4-(2-Chloro-4-fluorophenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]-...
csChFnd80/04092413262D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 31  9  1  1  0  0  0
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M  END
>  <Mol_ID> (4,208)
9938

>  <Formula> (4,208)
C24H21ClFNO6

>  <MolWeight> (4,208)
473.8780432

>  <Cat> (4,208)
E0444

>  <Name> (4,208)
LDC203974 (IMT1B)

>  <Synonyms> (4,208)
IMT1B

>  <Target> (4,208)
DNA/RNA Synthesis

>  <Form> (4,208)
free base

>  <CAS> (4,208)
2304621-06-3

>  <URL> (4,208)
https://www.selleckchem.com/products/ldc203974-imt1b.html

$$$$
N,N-Dimethyl-2-[[4-(2-methylphenyl)-2-oxo-2H-1-benzopyran-7-yl]oxy]propanamide
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2400    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,209)
9939

>  <Formula> (4,209)
C21H21NO4

>  <MolWeight> (4,209)
351.39574

>  <Cat> (4,209)
E0443

>  <Name> (4,209)
LDC195943 (IMT1)

>  <Synonyms> (4,209)
IMT1

>  <Target> (4,209)
DNA/RNA Synthesis

>  <Form> (4,209)
free base

>  <CAS> (4,209)
2304621-31-4

>  <URL> (4,209)
https://www.selleckchem.com/products/ldc195943-imt1.html

$$$$
N-[4-Bromo-2-(2H-tetrazol-5-yl)phenyl]-Nâ²-[3-(trifluoromethyl)phenyl]urea
csChFnd80/04092413262D

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.3348    3.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    3.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    2.5762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6707    3.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1070    5.2435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,210)
9940

>  <Formula> (4,210)
C15H10BrF3N6O

>  <MolWeight> (4,210)
427.1787096

>  <Cat> (4,210)
E0325

>  <Name> (4,210)
NS3623

>  <Target> (4,210)
Potassium Channel

>  <Form> (4,210)
free base

>  <CAS> (4,210)
343630-41-1

>  <URL> (4,210)
https://www.selleckchem.com/products/ns3623.html

$$$$
5-[(Cyclohexylcarbonyl)amino]-2-(phenylamino)-4-thiazolecarboxamide
csChFnd80/04092413262D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.3763    3.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3763    6.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133    0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    5.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    5.1009    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    4.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6863    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4563    6.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4563    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963    6.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9963    3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7663    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677    5.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,211)
9941

>  <Formula> (4,211)
C17H20N4O2S

>  <MolWeight> (4,211)
344.4313

>  <Cat> (4,211)
E0305

>  <Name> (4,211)
UNC 3230

>  <Target> (4,211)
Others

>  <Form> (4,211)
Free base

>  <CAS> (4,211)
1031602-63-7

>  <URL> (4,211)
https://www.selleckchem.com/products/unc-3230.html

$$$$
[(8R)-5,6-Dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo[...
csChFnd80/04092413262D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.6200    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2064    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    7.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9604    7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1899    3.0929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572    4.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5967    2.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6272    3.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  4 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11  1  1  6  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (4,212)
9942

>  <Formula> (4,212)
C16H15FN6OS

>  <MolWeight> (4,212)
358.3933032

>  <Cat> (4,212)
E0109

>  <Name> (4,212)
Fezolinetant

>  <Synonyms> (4,212)
ESN-364

>  <Target> (4,212)
Neurokinin Receptor

>  <Form> (4,212)
peptide

>  <CAS> (4,212)
1629229-37-3

>  <URL> (4,212)
https://www.selleckchem.com/products/fezolinetant.html

$$$$
(1Z)-1-(3-Ethyl-5-hydroxy-2(3H)-benzothiazolylidene)-2-propanone
csChFnd80/04092413262D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.5602    0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    1.9823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    4.1401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    2.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (4,213)
9944

>  <Formula> (4,213)
C12H13NO2S

>  <MolWeight> (4,213)
235.30212

>  <Cat> (4,213)
S8395

>  <Name> (4,213)
INDY

>  <Target> (4,213)
DYRK

>  <Form> (4,213)
Free base

>  <CAS> (4,213)
1169755-45-6

>  <URL> (4,213)
https://www.selleckchem.com/products/indy.html

$$$$
2-(4-Methyl-1-piperazinyl)-N-[6-(1-methyl-1H-pyrazol-4-yl)-3-isoquinolinyl]-4...
csChFnd80/04092413262D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.6697    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6410    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (4,214)
9945

>  <Formula> (4,214)
C24H25N7O

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SM08502

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CDK

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>  <CAS> (4,214)
2143917-62-6

>  <URL> (4,214)
https://www.selleckchem.com/products/cirtuvivint.html

$$$$

csChFnd80/04092413262D

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9946

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C21H26N2O5S

>  <MolWeight> (4,215)
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>  <Name> (4,215)
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P450 (e.g. CYP17)

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Free base

>  <CAS> (4,215)
2231294-96-3

>  <URL> (4,215)
https://www.selleckchem.com/products/odm208.html

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csChFnd80/04092413262D

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9947

>  <Formula> (4,216)
C15H17N3O5S

>  <MolWeight> (4,216)
351.37758

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E1638

>  <Name> (4,216)
ALKBH5 inhibitor 2 (Cpd 20m)

>  <Target> (4,216)
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>  <Form> (4,216)
Free base

>  <URL> (4,216)
https://www.selleckchem.com/products/alkbh5-inhibitor-2.html

$$$$
2-Methyl-3-propyl-5H-imidazo[1,2-c][1,3]benzoxazine-5-thione
csChFnd80/04092413262D

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9948

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C14H14N2OS

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258.33876

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E1636

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MV1035

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Free base

>  <CAS> (4,217)
1199944-04-1

>  <URL> (4,217)
https://www.selleckchem.com/products/mv1035.html

$$$$

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M  END
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9954

>  <Formula> (4,222)
C25H21N3O5

>  <MolWeight> (4,222)
443.45134

>  <Cat> (4,222)
E1412

>  <Name> (4,222)
DEG-35

>  <Target> (4,222)
Casein Kinase

>  <Form> (4,222)
Free base

>  <URL> (4,222)
https://www.selleckchem.com/products/deg-35.html

$$$$
(14R)-7-Ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-pyrazol...
csChFnd80/04092413262D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,223)
9955

>  <Formula> (4,223)
C22H22FN7O

>  <MolWeight> (4,223)
419.4547832

>  <Cat> (4,223)
E1409

>  <Name> (4,223)
Zidesamtinib

>  <Synonyms> (4,223)
NVL-520, NVL520

>  <Target> (4,223)
ROS1

>  <Form> (4,223)
Free base

>  <CAS> (4,223)
2739829-00-4

>  <URL> (4,223)
https://www.selleckchem.com/products/zidesamtinib.html

$$$$
N-Acetyl-L-tryptophyl-6-diazo-5-oxo-L-norleucine 1-methylethyl ester
csChFnd80/04092413262D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,224)
9956

>  <Formula> (4,224)
C22H27N5O5

>  <MolWeight> (4,224)
441.48028

>  <Cat> (4,224)
E1203

>  <Name> (4,224)
Sirpiglenastat

>  <Synonyms> (4,224)
DRP-104

>  <Target> (4,224)
Glutaminase

>  <Form> (4,224)
Free base

>  <CAS> (4,224)
2079939-05-0

>  <URL> (4,224)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$
1,1â²-[[(1-Hydroxy-2-oxo-3-piperidinyl)phosphinylidene]bis(oxymethylene)] bis(..
csChFnd80/04092413262D

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M  END
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9957

>  <Formula> (4,225)
C17H30NO9P

>  <MolWeight> (4,225)
423.395161

>  <Cat> (4,225)
E1028

>  <Name> (4,225)
POMHEX

>  <Target> (4,225)
Others

>  <Form> (4,225)
Free base

>  <CAS> (4,225)
2004714-34-3

>  <URL> (4,225)
https://www.selleckchem.com/products/pomhex.html

$$$$
1,2,3,3a-Tetrahydro-3a-hydroxy-6-methyl-1-phenyl-4H-pyrrolo[2,3-b]quinolin-4-one
csChFnd80/04092413262D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,226)
9959

>  <Formula> (4,226)
C18H16N2O2

>  <MolWeight> (4,226)
292.33184

>  <Cat> (4,226)
E1249

>  <Name> (4,226)
Blebbistatin

>  <Target> (4,226)
Others

>  <Form> (4,226)
free base

>  <CAS> (4,226)
674289-55-5

>  <URL> (4,226)
https://www.selleckchem.com/products/blebbistatin-.html

$$$$
9-[(Phenylmethoxy)imino]-9H-indeno[1,2-b]pyrazine-2,3-dicarbonitrile
csChFnd80/04092413262D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.7660    4.5705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997    5.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4335    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    4.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    5.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    3.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    7.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    5.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    6.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    8.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    8.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    9.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8260    9.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7672    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1009    4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1009    7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4345    5.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4345    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  3  0  0  0  0
  4 15  1  0  0  0  0
  6  7  3  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,227)
9960

>  <Formula> (4,227)
C20H11N5O

>  <MolWeight> (4,227)
337.33424

>  <Cat> (4,227)
E0392

>  <Name> (4,227)
Dubs-IN-1

>  <Target> (4,227)
DUB

>  <Form> (4,227)
free base

>  <CAS> (4,227)
924296-18-4

>  <URL> (4,227)
https://www.selleckchem.com/products/dubs-in-1.html

$$$$
>  <Mol_ID> (4,228)
9967

>  <Cat> (4,228)
E2993

>  <Name> (4,228)
Ruthenium Red

>  <Synonyms> (4,228)
Ammoniated ruthenium oxychloride

>  <Target> (4,228)
Calcium Channel

>  <Form> (4,228)
Chloride salt

>  <CAS> (4,228)
11103-72-3

>  <URL> (4,228)
https://www.selleckchem.com/products/ruthenium-red.html

$$$$
>  <Mol_ID> (4,229)
9970

>  <Cat> (4,229)
P1079

>  <Name> (4,229)
Bax inhibitor peptide V5

>  <Target> (4,229)
Bcl-2

>  <Form> (4,229)
Free base

>  <CAS> (4,229)
579492-81-2

>  <URL> (4,229)
https://www.selleckchem.com/products/Bax-inhibitor-peptide-V5.html

$$$$
